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

• ChemBase ID: 43551
• Molecular Formular: C16H18N2O6
• Molecular Mass: 334.32392
• Monoisotopic Mass: 334.11648631
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)OC)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)CC1=C(C(=O)OC)C(NC(=O)N1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H18N2O6/c1-22-10-6-4-9(5-7-10)14-13(15(20)24-3)11(8-12(19)23-2)17-16(21)18-14/h4-7,14H,8H2,1-3H3,(H2,17,18,21)
• InChIKey: RQRVJCAPVYWNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952183-66-3
• MDL Number: MFCD09817440
• PubChem SID: 162048314
• PubChem CID: 24213841

CALCULATED PROPERTIES

• Acid pKa: 12.466656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22990523
• LogD (pH = 7.4): 0.22990198
• Log P: 0.22990528
• Molar Refractivity: 83.953 cm^3
• Polarizability: 32.431118 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

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

Product Information

• Purity: >95%