1-(5-Pyrimidinyl)ethanone supplier

Name
1-(5-Pyrimidinyl)ethanone
EINECS
CAS No. 10325-70-9
Article Data8
CAS DataBase
Density 1.136 g/cm³
Solubility
Melting Point 87-88 °C
Formula C₆H₆N₂O
Boiling Point 224.5 °C at 760 mmHg
Molecular Weight 122.126
Flash Point 92.1 °C
Transport Information
Appearance white powder
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Ketone,methyl 5-pyrimidinyl (7CI,8CI);1-Pyrimidin-5-ylethanone;5-Acetylpyrimidine;
PSA 42.85000
LogP 0.67920

Synthetic route

: 79691-74-0
5-(α-hydroxyethyl)pyrimidine

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

Conditions

Conditions	Yield
With manganese(IV) oxide In dichloromethane for 3h;	73%
With dipyridinium dichromate; 4 A molecular sieve; acetic acid In dichloromethane at 20℃; for 0.333333h;	67%

: 4595-59-9
5-bromopyrimidine

: 78191-00-1
N-Methoxy-N-methylacetamide

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

Conditions

Conditions	Yield
Stage #1: 5-bromopyrimidine With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: N-Methoxy-N-methylacetamide In tetrahydrofuran; hexane at -78 - 0℃;	45%
Stage #1: 5-bromopyrimidine With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Stage #2: N-Methoxy-N-methylacetamide In tetrahydrofuran at -78℃; for 1h;	175 mg

: 60025-06-1
1-(4,6-dichloropyrimidine-5-yl)ethane-1-one

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

Conditions

Conditions	Yield
With hydrogen; magnesium oxide; palladium on activated charcoal In ethanol for 8h;	34%

: 693-98-1
2-methylimidazole

: C6H5N2O(1-)*K(1+)

A: potassium 2-methylimidazolate

B: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

Conditions

Conditions	Yield
In dimethyl sulfoxide at 24.9℃; Equilibrium constant;

...Expand

: 789-24-2
9-Phenylfluorene

: C6H5N2O(1-)*K(1+)

A: 27839-58-3
potassium 9-phenylfluorenide

B: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

Conditions

Conditions	Yield
In dimethyl sulfoxide at 24.9℃; Equilibrium constant;

...Expand

: 10070-92-5
pyrimidine-5-carbaldehyde

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 67 percent / diethyl ether / 1 h / 20 °C 2: 67 percent / molecular sieves 4 Angstroem; pyridinium dichromate; HOAc / CH2Cl2 / 0.33 h / 20 °C View Scheme

: 60025-05-0
4,6-dichloro-5-(α-hydroxyethyl)pyrimidine

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 79 percent / H2, MgO / 10percent Pd/C / ethanol / 12 h / Heating 2: 73 percent / MnO2 / CH2Cl2 / 3 h View Scheme

: 397323-70-5
(2-amino-3-bromophenyl)methanol

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 8-bromo-2-(pyrimidin-5-yl)quinoline

Conditions

Conditions	Yield
Stage #1: (2-amino-3-bromophenyl)methanol With manganese(IV) oxide In ethanol at 80℃; for 1h; Sealed tube; Inert atmosphere; Stage #2: 1-(pyrimidin-5-yl)ethan-1-one With potassium hydroxide In ethanol at 0℃; for 1h; Friedlaender Quinoline Synthesis; Inert atmosphere; Sealed tube;	88%

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

A: 3-methyl-isoxazolo[5,4-d]pyrimidine

B: 349493-40-9
(E)-1-(pyrimidin-5-yl)-ethanone oxime

Conditions

Conditions	Yield
With hydroxylamine hydrochloride; sodium hydrogencarbonate In benzene for 2h; Heating;	A n/a B 78%

: 1072-85-1
o-fluorobromobenzene

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 1213251-48-9
C12H9FN2O

Conditions

Conditions	Yield
With potassium phosphate; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In tetrahydrofuran; 1,4-dioxane; toluene at 100℃; for 18h;	76%

: 1122-91-4
4-bromo-benzaldehyde

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: C13H9BrN2O

Conditions

Conditions	Yield
With sodium carbonate In methanol; water at 20℃; for 1h;	69%

: 593-56-6
N-methoxylamine hydrochloride

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

A: (Z)-1-(pyrimidin-5-yl)-ethanone O-methyloxime

B: 349493-42-1
(E)-1-(pyrimidin-5-yl)-ethanone O-methyloxime

Conditions

Conditions	Yield
Stage #1: N-methoxylamine hydrochloride With sodium hydrogencarbonate In methanol at 20℃; for 0.5h; Stage #2: 1-(pyrimidin-5-yl)ethan-1-one In methanol at 20℃; for 1h;	A n/a B 63%

...Expand

: 4637-24-5
N,N-dimethyl-formamide dimethyl acetal

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 1232062-67-7
(E)-3-(dimethylamino)-1-(pyrimidin-5-yl)prop-2-en-1-one

Conditions

Conditions	Yield
In isopropyl alcohol at 100℃; for 24h;	59%
for 2h; Reflux;	657 mg

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 58004-79-8
2-bromo-1-(pyrimidin-5-yl)ethan-1-one

Conditions

Conditions	Yield
With hydrogen bromide; bromine; acetic acid for 24h;	50%
With N-Bromosuccinimide; trimethylsilyl trifluoromethanesulfonate; triethylamine In tetrahydrofuran at 0℃; for 0.5h;

: 1585971-57-8
(R,E)-N-(1-(2,4-difluorophenyl)ethylidene)-2-methylpropane-2-sulfinamide

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 1616100-96-9
(R)-N-((S)-2-(2,4-difluorophenyl)-4-oxo-4-(pyrimidin-5-yl)-butan-2-yl)-2-methylpropane-2-sulfinamide

Conditions

Conditions	Yield
Stage #1: 1-(pyrimidin-5-yl)ethan-1-one With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Inert atmosphere; Stage #2: (R,E)-N-(1-(2,4-difluorophenyl)ethylidene)-2-methylpropane-2-sulfinamide In N,N-dimethyl-formamide; mineral oil at -10 - -5℃; for 1.5h; Inert atmosphere;	46.4%
Stage #1: 1-(pyrimidin-5-yl)ethan-1-one With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 0.5h; Inert atmosphere; Stage #2: (R,E)-N-(1-(2,4-difluorophenyl)ethylidene)-2-methylpropane-2-sulfinamide In tetrahydrofuran; hexane at -78 - -30℃; for 5h; Inert atmosphere; stereoselective reaction;	44%

: 1122-91-4
4-bromo-benzaldehyde

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: C19H12BrN5

Conditions

Conditions	Yield
With ammonium hydroxide; sodium hydroxide In ethanol at 20℃; for 6h;	42.8%

: 50998-17-9
6-bromoquinoxaline

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 1213251-59-2
C14H10N4O

Conditions

Conditions	Yield
With potassium phosphate; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In tetrahydrofuran; 1,4-dioxane; toluene at 100℃; for 18h;	42%

: 27839-58-3
potassium 9-phenylfluorenide

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

A: 789-24-2
9-Phenylfluorene

B: C6H5N2O(1-)*K(1+)

Conditions

Conditions	Yield
In dimethyl sulfoxide at 24.9℃; Equilibrium constant;

...Expand

: potassium 2-methylimidazolate

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

A: 693-98-1
2-methylimidazole

B: C6H5N2O(1-)*K(1+)

Conditions

Conditions	Yield
In dimethyl sulfoxide at 24.9℃; Equilibrium constant;

...Expand

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 1-(3-methyl-1,2,3,4-tetrahydro-pyrimidin-5-yl)-ethanone O-methyl-oxime

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: NaHCO3 / methanol / 0.5 h / 20 °C 1.2: 63 percent / methanol / 1 h / 20 °C 2.1: acetone / Heating 3.1: NaBH4 / methanol / -30 - 20 °C View Scheme

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 5-{1-[(E)-Methoxyimino]-ethyl}-1-methyl-pyrimidin-1-ium; iodide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: NaHCO3 / methanol / 0.5 h / 20 °C 1.2: 63 percent / methanol / 1 h / 20 °C 2.1: acetone / Heating View Scheme

: 4637-24-5
N,N-dimethyl-formamide dimethyl acetal

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 641615-34-1
1-(5-pyrimidyl)-3-(dimethylamino)-2-propene-1-one

Conditions

Conditions	Yield
for 15h; Heating / reflux;
for 15h; Heating / reflux;

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 641615-36-3
N1-([4,5'-bipyrimidin]-2-yl)-6-methylbenzene-1,3-diamine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: isopropyl alcohol / 24 h / 100 °C 2.1: sodium hydroxide / isopropyl alcohol / 20 °C 3.1: hydrogenchloride; water / water / 2 h 3.2: pH > 8 View Scheme

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 641615-35-2
N-(2-methyl-5-nitrophenyl)-4-(5-pyrimidinyl)-2-pyrimidineamine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: isopropyl alcohol / 24 h / 100 °C 2: sodium hydroxide / isopropyl alcohol / 20 °C View Scheme

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 1232061-97-0
N-[3-(4,5'-bipyrimdine-2-ylamino)-4-methylphenyl]-1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indene-5-carboxamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: isopropyl alcohol / 24 h / 100 °C 2.1: sodium hydroxide / isopropyl alcohol / 20 °C 3.1: hydrogenchloride; water / water / 2 h 3.2: pH > 8 4.1: trimethylaluminum / toluene / 50 - 60 °C View Scheme

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 2-(2-propylpyridin-4-yl)-4-(pyrimidin-5-yl)thiazole

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: acetic acid; hydrogen bromide; bromine / 24 h 2: ethanol / 80 °C View Scheme

: N-(6-bromo-5-chloropyridin-2-yl)-4-(tert-butyl)benzenesulfonamide

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: C21H21ClN4O3S

Conditions

Conditions	Yield
With potassium phosphate; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane at 100℃; for 15h; Inert atmosphere;

: N-(6-bromo-5-chloropyridin-2-yl)-4-(tert-butyl)benzenesulfonamide

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 4-(tert-butyl)-N-(5-chloro-6-(2-(hydroxyimino)-2-(pyrimidin-5-yl)ethyl)pyridin-2-yl)benzenesulfonamide

Conditions

Conditions	Yield
Stage #1: N-(6-bromo-5-chloropyridin-2-yl)-4-(tert-butyl)benzenesulfonamide; 1-(pyrimidin-5-yl)ethan-1-one With potassium phosphate; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane at 100℃; for 15h; Inert atmosphere; Stage #2: With hydroxylamine hydrochloride; sodium hydroxide In methanol; water at 95℃; for 12h;	0.35 g

Yield

Stage #1: N-(6-bromo-5-chloropyridin-2-yl)-4-(tert-butyl)benzenesulfonamide; 1-(pyrimidin-5-yl)ethan-1-one With potassium phosphate; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane at 100℃; for 15h; Inert atmosphere;
Stage #2: With hydroxylamine hydrochloride; sodium hydroxide In methanol; water at 95℃; for 12h;

0.35 g

: 10325-70-9
1-(pyrimidin-5-yl)ethan-1-one

: 5-(1H-pyrazol-3-yl)pyrimidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2 h / Reflux 2: hydrazine hydrate / ethanol / 1 h / 20 °C View Scheme

1-(5-Pyrimidinyl)ethanone Specification

The 1-(5-Pyrimidinyl)ethanone with the cas number 10325-70-9, is also called (1)1-(5-Pyrimidinyl)-ethanone ; (2)1-(Pyrimidin-5-yl)ethanone ; (3)ethanone, 1-(5-pyrimidinyl)- ; (4)1-(Pyrimidin-5-yl)ethan-1-one ; (5)5-Acetylpyrimidine. It belongs to the following product categories:(1)Acetylgroup; (2)Pyrimidine.

Physical properties about this chemical are: (1)ACD/LogP: -0.89 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.89 ; (4)ACD/LogD (pH 7.4): -0.89 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 7.85 ; (8)ACD/KOC (pH 7.4): 7.85 ; (9)#H bond acceptors: 3 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 1 ; (12)Polar Surface Area: 42.85Å² ; (13)Index of Refraction: 1.516 ; (14)Molar Refractivity: 32.46 cm³ ; (15)Molar Volume: 107.4 cm³ ; (16)Polarizability: 12.86 ×10^-24cm³ ; (17)Surface Tension: 46.6 dyne/cm ; (18)Density: 1.136 g/cm³ ; (19)Flash Point: 92.1 °C ; (20)Enthalpy of Vaporization: 46.1 kJ/mol ; (21)Boiling Point: 224.5 °C at 760 mmHg ; (22)Vapour Pressure: 0.0909 mmHg at 25°C

You can still convert the following datas into molecular structure :
(1) SMILES: O=C(c1cncnc1)C
(2) InChI:InChI=1/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3

Product Name

1-(5-Pyrimidinyl)ethanone

Synthetic route

1-(5-Pyrimidinyl)ethanone Specification

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