4-(chloromethyl)-2-(4-chlorophenyl)-6-methylpyrimidine

• ChemBase ID: 242139
• Molecular Formular: C12H10Cl2N2
• Molecular Mass: 253.1272
• Monoisotopic Mass: 252.02210369
• SMILES: c1(nc(cc(n1)CCl)C)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1cc(C)nc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10Cl2N2/c1-8-6-11(7-13)16-12(15-8)9-2-4-10(14)5-3-9/h2-6H,7H2,1H3
• InChIKey: ORUJLWWESQKELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-chlorophenyl)-6-methylpyrimidine
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-chlorophenyl)-6-methylpyrimidine
• Synonyms: 4-(chloromethyl)-2-(4-chlorophenyl)-6-methylpyrimidine

Database IDs

• MDL Number: MFCD16868246
• PubChem SID: 164298049
• PubChem CID: 62744144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9406805
• LogD (pH = 7.4): 3.940884
• Log P: 3.9408867
• Molar Refractivity: 76.8744 cm^3
• Polarizability: 26.100475 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.568

Product Information

• Purity: 95%