2-[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]-2-(isoquinolin-3-yl)acetonitrile

• ChemBase ID: 81993
• Molecular Formular: C16H11ClN4S
• Molecular Mass: 326.80334
• Monoisotopic Mass: 326.03929505
• SMILES: n1cc2c(cc1C(c1nc(nc(c1)Cl)SC)C#N)cccc2
• Canonical SMILES: N#CC(c1ncc2c(c1)cccc2)c1cc(Cl)nc(n1)SC
• InChI: InChI=1S/C16H11ClN4S/c1-22-16-20-14(7-15(17)21-16)12(8-18)13-6-10-4-2-3-5-11(10)9-19-13/h2-7,9,12H,1H3
• InChIKey: NWOWLVOLXLWUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]-2-(isoquinolin-3-yl)acetonitrile
• IUPAC Traditional name: 2-[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]-2-(isoquinolin-3-yl)acetonitrile
• Synonyms: 2-[6-Chloro-2-(methylthio)pyrimidin-4-yl]-2-(isoquinol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD00830365
• PubChem SID: 162069112
• PubChem CID: 2777989

CALCULATED PROPERTIES

• Acid pKa: 8.33207
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0823746
• LogD (pH = 7.4): 4.0426826
• Log P: 4.096953
• Molar Refractivity: 89.799 cm^3
• Polarizability: 35.109093 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true