N-benzyl-4-chloro-6-methylpyrimidin-2-amine

• ChemBase ID: 113411
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c(nc(cc1Cl)C)NCc1ccccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2)nc(c1)Cl
• InChI: InChI=1S/C12H12ClN3/c1-9-7-11(13)16-12(15-9)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15,16)
• InChIKey: CXCLPGFYAWUDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloro-6-methylpyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-4-chloro-6-methylpyrimidin-2-amine
• Synonyms: N-benzyl-4-chloro-6-methylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD00452902
• PubChem SID: 162097931
• PubChem CID: 697222

CALCULATED PROPERTIES

• Acid pKa: 14.466091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8702958
• LogD (pH = 7.4): 2.8812234
• Log P: 2.8813648
• Molar Refractivity: 67.9323 cm^3
• Polarizability: 24.807396 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.625

Product Information

• Purity: 95+%