4-Hydroxy-6-methylpyrimidine

The 4-Hydroxy-6-methylpyrimidine, with the CAS registry number 3524-87-6, is also known as 6-Methyl-pyrimidin-4-ol. It belongs to the product categories of Pyrimidine; Pyridines, Pyrimidines, Purines and Pteredines; Pyrimidine series. Its EINECS number is 222-543-4. This chemical's molecular formula is C₅H₆N₂O and molecular weight is 110.11. What's more, its systematic name is 6-Methyl-4(1H)-pyrimidinone. Its classification code is Drug / Therapeutic Agent.

Physical properties of 4-Hydroxy-6-methylpyrimidine are: (1)ACD/LogP: -0.66±0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.06; (4)ACD/LogD (pH 7.4): -1.07; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 4.22; (8)ACD/KOC (pH 7.4): 4.06; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.01 Å²; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 29.1±0.3 cm³; (15)Molar Volume: 90.6±3.0 cm³; (16)Polarizability: 11.6±0.5×10^-24cm³; (17)Surface Tension: 56.4±3.0 dyne/cm; (18)Density: 1.2±0.1 g/cm³; (19)Flash Point: 100.2±21.8 °C; (20)Enthalpy of Vaporization: 49.8±3.0 kJ/mol; (21)Boiling Point: 242.1±20.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±0.5 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-methyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one at the temperature of 25 °C. This reaction will need reagent 3,3-dimethyl-1,2-dioxiraneand solvents CH₂Cl₂, acetone with the reaction time of 30 min. The yield is about 55%.

Uses of 4-Hydroxy-6-methylpyrimidine: it can be used to produce N-[2,2,2-trichloro-1-(4-methyl-6-oxo-6H-pyrimidin-1-yl)-ethyl]-formamide at the ambient temperature. It will need reagent Et₃N and solvent acetonitrile. The yield is about 70.4%.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(ncn1)O
(2)Std. InChI: InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
(3)Std. InChIKey: LHRIUKSRPHFASO-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	213mg/kg (213mg/kg)		Chemical and Pharmaceutical Bulletin. Vol. 11, Pg. 495, 1963.
rat	LD50	intraperitoneal	> 300mg/kg (300mg/kg)		Chimica Therapeutica. Vol. 2, Pg. 202, 1967.