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

• ChemBase ID: 166113
• Molecular Formular: C20H13BrClN5O
• Molecular Mass: 454.70712
• Monoisotopic Mass: 452.99919974
• SMILES: n1c(c(c(nc1Nc1ccc(cc1)C#N)Oc1c(cc(cc1C)C#N)C)Br)Cl
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(Cl)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br
• InChI: InChI=1S/C20H13BrClN5O/c1-11-7-14(10-24)8-12(2)17(11)28-19-16(21)18(22)26-20(27-19)25-15-5-3-13(9-23)4-6-15/h3-8H,1-2H3,(H,25,26,27)
• InChIKey: ODWHQRYHASBLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 269055-76-7
• PubChem SID: 162260246
• PubChem CID: 11751416

CALCULATED PROPERTIES

• Acid pKa: 11.986961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.5952005
• LogD (pH = 7.4): 6.5951905
• Log P: 6.5952015
• Molar Refractivity: 112.7233 cm^3
• Polarizability: 41.579044 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D288690

An intermediate in the production of Etravirine