ethyl 6-(chloromethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 252455
• Molecular Formular: C14H14Cl2N2O3
• Molecular Mass: 329.17856
• Monoisotopic Mass: 328.03814768
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)Cl)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14Cl2N2O3/c1-2-21-13(19)11-10(7-15)17-14(20)18-12(11)8-3-5-9(16)6-4-8/h3-6,12H,2,7H2,1H3,(H2,17,18,20)
• InChIKey: AYKPHOAZINULIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(chloromethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(chloromethyl)-6-(4-chlorophenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: ethyl 6-(chloromethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD00749772
• PubChem SID: 164308365
• PubChem CID: 16227225

CALCULATED PROPERTIES

• Acid pKa: 11.607999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1520286
• LogD (pH = 7.4): 2.1520052
• Log P: 2.152029
• Molar Refractivity: 80.8334 cm^3
• Polarizability: 31.000597 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.551

Product Information

• Purity: 95%