chempirical

Etravirine

C20H15BrN6OCAS 269055-15-4435.29 g/mol

Open in Covalent MOL file
NONNHNNH2NBr
Aryl halideEtherNitrilePrimary amineSecondary amine

Properties

Molecular formula
C20H15BrN6O
Molar mass
435.29 g/mol
Exact mass
434.0491 Da
Density
1.44 g/mL
Melting point
255–257 °C
logP
4.72Crippen estimate
Polar surface area
120.6 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
4

Identifiers

CAS number
269055-15-4
SMILES
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey
PYGWGZALEOIKDF-UHFFFAOYSA-N
InChI
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names
  • Benzonitrile, 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-
  • 4-[[6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile
  • TMC 125
  • R 165335
  • Intelence

Work with Etravirine

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]benzonitrile189956-45-435 % similar 4-[(4-Chloro-2-pyrimidinyl)amino]benzonitrile244768-32-935 % similar 4-Amino-3,5-dimethylbenzonitrile74896-24-535 % similar 3,4-Dimethylbenzonitrile22884-95-333 % similar 4-Fluoro-3-methylbenzonitrile185147-08-430 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook