4-chloro-2-(3-chlorophenyl)-6-methylpyrimidine

• ChemBase ID: 124286
• Molecular Formular: C11H8Cl2N2
• Molecular Mass: 239.10062
• Monoisotopic Mass: 238.00645363
• SMILES: c1(nc(cc(n1)C)Cl)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc(C)cc(n1)Cl
• InChI: InChI=1S/C11H8Cl2N2/c1-7-5-10(13)15-11(14-7)8-3-2-4-9(12)6-8/h2-6H,1H3
• InChIKey: UZDRTFGWVVZDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(3-chlorophenyl)-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-2-(3-chlorophenyl)-6-methylpyrimidine
• Synonyms: 4-chloro-2-(3-chlorophenyl)-6-methylpyrimidine

Database IDs

• PubChem SID: 162218639
• PubChem CID: 43557484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.020295
• LogD (pH = 7.4): 4.0205626
• Log P: 4.020566
• Molar Refractivity: 73.3958 cm^3
• Polarizability: 24.378965 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true