ethyl 6-methyl-2-oxo-4-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 43140
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C1(=C(NC(=O)NC1C(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1C(C)C
• InChI: InChI=1S/C11H18N2O3/c1-5-16-10(14)8-7(4)12-11(15)13-9(8)6(2)3/h6,9H,5H2,1-4H3,(H2,12,13,15)
• InChIKey: DDXOEBXUIKNMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-oxo-4-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-isopropyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 198826-86-7
• MDL Number: MFCD00486526
• PubChem SID: 162047903
• PubChem CID: 3659484

CALCULATED PROPERTIES

• Acid pKa: 12.704024
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7601324
• LogD (pH = 7.4): 0.7601305
• Log P: 0.76013243
• Molar Refractivity: 60.5655 cm^3
• Polarizability: 23.170788 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%