4-chloro-6-methyl-2-(3-methylphenyl)pyrimidine

• ChemBase ID: 85362
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: n1c(nc(cc1Cl)C)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1nc(C)cc(n1)Cl
• InChI: InChI=1S/C12H11ClN2/c1-8-4-3-5-10(6-8)12-14-9(2)7-11(13)15-12/h3-7H,1-2H3
• InChIKey: VRKDKRBNQBEDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(3-methylphenyl)pyrimidine
• Synonyms: 4-chloro-6-methyl-2-(3-methylphenyl)pyrimidine

Database IDs

• MDL Number: MFCD00238793
• PubChem SID: 162072478
• PubChem CID: 4189212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9558692
• LogD (pH = 7.4): 3.956181
• Log P: 3.9561849
• Molar Refractivity: 73.6322 cm^3
• Polarizability: 24.276884 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true