4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3-(hydroxymethyl)-5-methylbenzonitrile

• ChemBase ID: 174743
• Molecular Formular: C20H15BrN6O2
• Molecular Mass: 451.2761
• Monoisotopic Mass: 450.04398575
• SMILES: n1c(c(c(nc1Nc1ccc(cc1)C#N)Oc1c(cc(cc1CO)C#N)C)Br)N
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(C)cc(cc1CO)C#N)Br
• InChI: InChI=1S/C20H15BrN6O2/c1-11-6-13(9-23)7-14(10-28)17(11)29-19-16(21)18(24)26-20(27-19)25-15-4-2-12(8-22)3-5-15/h2-7,28H,10H2,1H3,(H3,24,25,26,27)
• InChIKey: PSEOCSSSLMRMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3-(hydroxymethyl)-5-methylbenzonitrile
• IUPAC Traditional name: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3-(hydroxymethyl)-5-methylbenzonitrile
• Synonyms: Monohydroxy Etravirine

Database IDs

• CAS Number: 1246815-68-8
• PubChem SID: 164230653
• PubChem CID: 71750800

CALCULATED PROPERTIES

• Acid pKa: 12.48675
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.238145
• LogD (pH = 7.4): 4.255511
• Log P: 4.25574
• Molar Refractivity: 113.6458 cm^3
• Polarizability: 41.462906 Å^3
• Polar Surface Area: 140.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M547500

A metabolite of Etravirine (E937000).