ethyl 6-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 43548
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: C1(=C(NC(=O)NC1c1ccccc1)CC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(NC(=O)NC1c1ccccc1)CC(=O)OCC
• InChI: InChI=1S/C17H20N2O5/c1-3-23-13(20)10-12-14(16(21)24-4-2)15(19-17(22)18-12)11-8-6-5-7-9-11/h5-9,15H,3-4,10H2,1-2H3,(H2,18,19,22)
• InChIKey: YRHVWDYXXRUSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(2-ethoxy-2-oxoethyl)-2-oxo-6-phenyl-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 6-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate; Ethyl 6-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 938189-69-6
• MDL Number: MFCD09817437
• PubChem SID: 162048311
• PubChem CID: 16121219

CALCULATED PROPERTIES

• Acid pKa: 12.52506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1011925
• LogD (pH = 7.4): 1.1011896
• Log P: 1.1011925
• Molar Refractivity: 86.987 cm^3
• Polarizability: 33.541737 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 188 °C; 185-188°C

Safety Information

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

Product Information

• Purity: >95%