2-(1H-1,3-benzodiazol-2-yl)-2-(5-bromo-2-chloro-6-methylpyrimidin-4-yl)acetonitrile

• ChemBase ID: 79857
• Molecular Formular: C14H9BrClN5
• Molecular Mass: 362.61176
• Monoisotopic Mass: 360.97298499
• SMILES: n1c(C(c2c(c(nc(n2)Cl)C)Br)C#N)[nH]c2c1cccc2
• Canonical SMILES: N#CC(c1nc(Cl)nc(c1Br)C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H9BrClN5/c1-7-11(15)12(21-14(16)18-7)8(6-17)13-19-9-4-2-3-5-10(9)20-13/h2-5,8H,1H3,(H,19,20)
• InChIKey: WADAVXDYEVLUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-2-(5-bromo-2-chloro-6-methylpyrimidin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-2-(5-bromo-2-chloro-6-methylpyrimidin-4-yl)acetonitrile
• Synonyms: 2-(1H-benzo[d]imidazol-2-yl)-2-(5-bromo-2-chloro-6-methylpyrimidin-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD00218454
• PubChem SID: 162044620
• PubChem CID: 2775545

CALCULATED PROPERTIES

• Acid pKa: 8.356136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.279271
• LogD (pH = 7.4): 3.2349377
• Log P: 3.2805493
• Molar Refractivity: 83.4073 cm^3
• Polarizability: 32.5384 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true