4-chloro-N-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-amine

• ChemBase ID: 114412
• Molecular Formular: C12H11Cl2N3
• Molecular Mass: 268.14184
• Monoisotopic Mass: 267.03300273
• SMILES: n1c(nc(cc1Cl)C)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C12H11Cl2N3/c1-8-6-11(14)17-12(16-8)15-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,15,16,17)
• InChIKey: KCZXYUKTPPOPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-N-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-amine
• Synonyms: 4-chloro-N-(4-chlorobenzyl)-6-methylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD16652763
• PubChem SID: 162099488
• PubChem CID: 45496262

CALCULATED PROPERTIES

• Acid pKa: 14.466029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4743404
• LogD (pH = 7.4): 3.485268
• Log P: 3.4854095
• Molar Refractivity: 72.7371 cm^3
• Polarizability: 26.69634 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.217

Product Information

• Purity: 95+%