4-({5-amino-6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

• ChemBase ID: 166059
• Molecular Formular: C20H15ClN6O
• Molecular Mass: 390.8257
• Monoisotopic Mass: 390.09958681
• SMILES: n1c(c(c(nc1Nc1ccc(cc1)C#N)Oc1c(cc(cc1C)C#N)C)N)Cl
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(Cl)c(c(n1)Oc1c(C)cc(cc1C)C#N)N
• InChI: InChI=1S/C20H15ClN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(24)18(21)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,24H2,1-2H3,(H,25,26,27)
• InChIKey: LFWTXTHNAPWTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-amino-6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-({5-amino-6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• Synonyms: 4-[[5-Amino-6-chloro-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile; Des(6-amino-5-bromo)-5-amino-6-chloro Etravirine

Database IDs

• CAS Number: 269055-78-9
• PubChem SID: 162260192
• PubChem CID: 71315536

CALCULATED PROPERTIES

• Acid pKa: 13.912306
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.99752
• LogD (pH = 7.4): 4.997523
• Log P: 4.997523
• Molar Refractivity: 109.8009 cm^3
• Polarizability: 39.892056 Å^3
• Polar Surface Area: 120.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288475

Etravirine (E937000) impurity.