4-chloro-2-(4-chlorophenyl)-6-(methoxymethyl)pyrimidine

• ChemBase ID: 85361
• Molecular Formular: C12H10Cl2N2O
• Molecular Mass: 269.1266
• Monoisotopic Mass: 268.01701831
• SMILES: n1c(nc(cc1Cl)COC)c1ccc(cc1)Cl
• Canonical SMILES: COCc1cc(Cl)nc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10Cl2N2O/c1-17-7-10-6-11(14)16-12(15-10)8-2-4-9(13)5-3-8/h2-6H,7H2,1H3
• InChIKey: ZRAKXYRMIAPBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-chlorophenyl)-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(4-chlorophenyl)-6-(methoxymethyl)pyrimidine
• Synonyms: 4-chloro-2-(4-chlorophenyl)-6-(methoxymethyl)pyrimidine

Database IDs

• MDL Number: MFCD00220793
• PubChem SID: 162072477
• PubChem CID: 2795317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7909932
• LogD (pH = 7.4): 3.7909963
• Log P: 3.7909963
• Molar Refractivity: 79.8492 cm^3
• Polarizability: 27.002888 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true