methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 43549
• Molecular Formular: C15H15ClN2O5
• Molecular Mass: 338.743
• Monoisotopic Mass: 338.06694927
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)Cl)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(NC(=O)NC1c1ccc(cc1)Cl)CC(=O)OC
• InChI: InChI=1S/C15H15ClN2O5/c1-22-11(19)7-10-12(14(20)23-2)13(18-15(21)17-10)8-3-5-9(16)6-4-8/h3-6,13H,7H2,1-2H3,(H2,17,18,21)
• InChIKey: SGMUUQPDBFGVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate; Methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl) -2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate; Methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09817438
• PubChem SID: 162048312
• PubChem CID: 24213839

CALCULATED PROPERTIES

• Acid pKa: 12.208926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99162114
• LogD (pH = 7.4): 0.99161524
• Log P: 0.9916212
• Molar Refractivity: 82.2946 cm^3
• Polarizability: 31.814095 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165 °C; 164-165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%