Etravirine

C₂₀H₁₅BrN₆OCAS 269055-15-4435.29 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile Primary amine Secondary 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 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed90% of notifiers
H319 Causes serious eye irritation70% of notifiers
H400 Very toxic to aquatic life80% of notifiers
H410 Very toxic to aquatic life with long lasting effects10% of notifiers
H413 May cause long lasting harmful effects to aquatic life70% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, P501

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-Bromo-3,5-dimethyl-benzonitrile75344-77-343 % similar Dapivirine244767-67-740 % similar 4-Bromo-3-methylbenzonitrile41963-20-635 % similar 4-Amino-3-methylbenzonitrile78881-21-735 % similar 4-[(4-Hydroxy-2-pyrimidinyl)amino]benzonitrile189956-45-435 % similar 4-((4-Chloropyrimidin-2-yl)amino)benzonitrile244768-32-935 % similar 4-Amino-3,5-dimethylbenzonitrile74896-24-535 % similar 3-Bromo-4-methylbenzonitrile42872-74-233 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook