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

• ChemBase ID: 240723
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c(nccc1NCc1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)CNc1ccnc(n1)Cl
• InChI: InChI=1S/C12H12ClN3/c1-9-2-4-10(5-3-9)8-15-11-6-7-14-12(13)16-11/h2-7H,8H2,1H3,(H,14,15,16)
• InChIKey: ISLIIYMZSIFWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09756914
• PubChem SID: 164296633
• PubChem CID: 22309663

CALCULATED PROPERTIES

• Acid pKa: 18.415205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2628293
• LogD (pH = 7.4): 3.2634087
• Log P: 3.263416
• Molar Refractivity: 68.382 cm^3
• Polarizability: 24.866577 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.208

Product Information

• Purity: 95%