4-chloro-6-methyl-N-[(4-methylphenyl)methyl]pyrimidin-2-amine

• ChemBase ID: 114414
• Molecular Formular: C13H14ClN3
• Molecular Mass: 247.72336
• Monoisotopic Mass: 247.08762514
• SMILES: n1c(nc(cc1Cl)C)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C13H14ClN3/c1-9-3-5-11(6-4-9)8-15-13-16-10(2)7-12(14)17-13/h3-7H,8H2,1-2H3,(H,15,16,17)
• InChIKey: MYBLTCNCCBKABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-methyl-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
• Synonyms: 4-chloro-6-methyl-N-(4-methylbenzyl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD10636989
• PubChem SID: 162101069
• PubChem CID: 25618989

CALCULATED PROPERTIES

• Acid pKa: 14.46608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3837173
• LogD (pH = 7.4): 3.394645
• Log P: 3.3947861
• Molar Refractivity: 72.9735 cm^3
• Polarizability: 26.570814 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.923

Product Information

• Purity: 95+%