4-({5-bromo-6-chloro-2-[(4-cyanophenyl)amino](4,5,6-13C3)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

• ChemBase ID: 166114
• Molecular Formular: C20H13BrClN5O
• Molecular Mass: 457.68508451
• Monoisotopic Mass: 456.00926426
• SMILES: n1[13c]([13c]([13c](nc1Nc1ccc(cc1)C#N)Oc1c(cc(cc1C)C#N)C)Br)Cl
• Canonical SMILES: N#Cc1ccc(cc1)Nc1n[13c](Cl)[13c]([13c](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)/i16+1,18+1,19+1
• InChIKey: ODWHQRYHASBLKO-WTZVUXPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-bromo-6-chloro-2-[(4-cyanophenyl)amino](4,5,6-^1^3C₃)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-({5-bromo-6-chloro-2-[(4-cyanophenyl)amino](4,5,6-^1^3C₃)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• Synonyms: 4-[[5-Bromo-6-chloro-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-benzonitrile-13C3; 6-Desamino 6-Chloro Etravirine-13C3

Database IDs

• PubChem SID: 162260247
• PubChem CID: 71315572

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 - D288692

An intermediate in the production of labelled Etravirine