ethyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate

• ChemBase ID: 814611
• Molecular Formular: C13H10Cl2N2O2
• Molecular Mass: 297.1367
• Monoisotopic Mass: 296.01193293
• SMILES: c1(c(nc(nc1)c1ccc(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2N2O2/c1-2-19-13(18)10-7-16-12(17-11(10)15)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
• InChIKey: YYVKDIRAQHKRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
• Synonyms: ethyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 304693-56-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.225089
• LogD (pH = 7.4): 4.2250915
• Log P: 4.2250915
• Molar Refractivity: 85.5782 cm^3
• Polarizability: 28.95014 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%