2-chloro-6-{[(4-chlorophenyl)methyl]amino}-4-methylpyridine-3-carbonitrile

• ChemBase ID: 84227
• Molecular Formular: C14H11Cl2N3
• Molecular Mass: 292.16324
• Monoisotopic Mass: 291.03300273
• SMILES: n1c(c(c(cc1NCc1ccc(cc1)Cl)C)C#N)Cl
• Canonical SMILES: N#Cc1c(C)cc(nc1Cl)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H11Cl2N3/c1-9-6-13(19-14(16)12(9)7-17)18-8-10-2-4-11(15)5-3-10/h2-6H,8H2,1H3,(H,18,19)
• InChIKey: IKTJICJMIODQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-{[(4-chlorophenyl)methyl]amino}-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-{[(4-chlorophenyl)methyl]amino}-4-methylpyridine-3-carbonitrile
• Synonyms: 2-chloro-6-[(4-chlorobenzyl)amino]-4-methylnicotinonitrile

Database IDs

• MDL Number: MFCD00124892
• PubChem SID: 162071343
• PubChem CID: 2781691

CALCULATED PROPERTIES

• Acid pKa: 19.25984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3450646
• LogD (pH = 7.4): 4.345066
• Log P: 4.345066
• Molar Refractivity: 80.4547 cm^3
• Polarizability: 29.424974 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true