Dapivirine

C₂₀H₁₉N₅CAS 244767-67-7329.41 g/mol

Open in Covalent MOL file

Nitrile Secondary amine

Properties

Molecular formula: C₂₀H₁₉N₅
Molar mass: 329.41 g/mol
Exact mass: 329.1640 Da
logP: 4.76Crippen estimate
Polar surface area: 73.6 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

244767-67-7

SMILES

CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C

InChIKey

ILAYIAGXTHKHNT-UHFFFAOYSA-N

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)

Weigh it out

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Names and synonyms

1 names

Dapivirine,4-[[4-(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl]amino]benzonitrile

Work with Dapivirine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[(4-Hydroxy-2-pyrimidinyl)amino]benzonitrile189956-45-452 % similar 4-((4-Chloropyrimidin-2-yl)amino)benzonitrile244768-32-952 % similar Etravirine269055-15-440 % similar Rilpivirine500287-72-937 % similar 4-Methyl-2-pyridinecarbonitrile1620-76-437 % similar 4-Methylbenzonitrile104-85-836 % similar 3,5-Dimethylbenzonitrile22445-42-736 % similar 5-Methylisophthalonitrile39718-07-536 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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