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Name
DAPIVIRINE,4-[[4-(2,4,6-TRIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL]AMINO]BENZONITRILE
- EINECS
- CAS No. 244767-67-7
- Article Data6
- CAS DataBase
- Density 1.23 g/cm3
- Solubility
- Melting Point
- Formula C20H19N5
- Boiling Point 557.9 °C at 760 mmHg
- Molecular Weight 329.404
- Flash Point 291.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 4-[[4-[(2,4,6-Trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile;R 147681;TMC 120;TMC 120R147681;
- PSA 73.63000
- LogP 4.90668
Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: potassium cyanide With acetic acid In ethylene glycol Sealed tube; Stage #2: C19H19BrN4 With P(t-Bu)3 Palladacycle Gen. 3; potassium acetate In 1,4-dioxane; water at 60℃; for 16h; Sealed tube; | 96% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In tetrahydrofuran; ethanol Reflux; | 42% |
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88-05-1
2,4,6-trimethylaniline
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244767-67-7
dapivirine
| Conditions | Yield |
|---|---|
| In 1,4-dioxane |
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873-74-5
4-Aminobenzonitrile
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244767-67-7
dapivirine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 2: N-ethyl-N,N-diisopropylamine / tetrahydrofuran 3: palladium on activated charcoal; hydrogen View Scheme |
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1452007-28-1
4-(4-chloro-6-(mesitylamino)pyrimidin-2-ylamino)benzonitrile
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244767-67-7
dapivirine
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; hydrogen |
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329187-59-9
4-((4,6-dichloropyrimidin-2-yl)amino)benzonitrile
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244767-67-7
dapivirine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran 2: palladium on activated charcoal; hydrogen View Scheme |
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88-05-1
2,4,6-trimethylaniline
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244767-67-7
dapivirine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: isopropyl alcohol / Reflux 2: hydrogenchloride / tetrahydrofuran; ethanol / Reflux View Scheme |
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244767-67-7
dapivirine
| Conditions | Yield |
|---|---|
| In methanol; water | 0.586 g (56%) |
Dapivirine Specification
The Dapivirine is an organic compound with the formula C20H19N5. The systematic name of this chemical is 4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile. With the CAS registry number 244767-67-7, it is also named as benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-. The product's category is Pharmacetical.
Physical properties about Dapivirine are: (1)ACD/LogP: 3.98; (2)ACD/LogD (pH 5.5): 3.86; (3)ACD/LogD (pH 7.4): 3.98; (4)ACD/BCF (pH 5.5): 474.33; (5)ACD/BCF (pH 7.4): 621.81; (6)ACD/KOC (pH 5.5): 2649.94; (7)ACD/KOC (pH 7.4): 3473.85; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 56.05 Å2; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 97.5 cm3; (14)Molar Volume: 267.7 cm3; (15)Polarizability: 38.65×10-24cm3; (16)Surface Tension: 64.7 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 291.2 °C; (19)Enthalpy of Vaporization: 83.98 kJ/mol; (20)Boiling Point: 557.9 °C at 760 mmHg; (21)Vapour Pressure: 1.76E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C
(2)InChI: InChI=1/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
(3)InChIKey: ILAYIAGXTHKHNT-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
(5)Std. InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
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