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

• ChemBase ID: 114413
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1c(nc(cc1Cl)C)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C13H14ClN3O/c1-9-7-12(14)17-13(16-9)15-8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,16,17)
• InChIKey: GONMIDHUUXZTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652764
• PubChem SID: 162099342
• PubChem CID: 45496263

CALCULATED PROPERTIES

• Acid pKa: 14.465976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7126245
• LogD (pH = 7.4): 2.7235522
• Log P: 2.7236934
• Molar Refractivity: 74.3955 cm^3
• Polarizability: 27.335384 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.581

Product Information

• Purity: 95+%