ethyl 6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 124701
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: C1(=C(NC(=O)NC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1
• InChI: InChI=1S/C8H12N2O3/c1-3-13-7(11)6-4-9-8(12)10-5(6)2/h3-4H2,1-2H3,(H2,9,10,12)
• InChIKey: DIDVRNLWJBGGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17994-55-7
• MDL Number: MFCD00176475
• PubChem SID: 162219054
• PubChem CID: 710693

CALCULATED PROPERTIES

• Acid pKa: 12.704416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.54393786
• LogD (pH = 7.4): -0.54393977
• Log P: -0.54393786
• Molar Refractivity: 47.1511 cm^3
• Polarizability: 17.689352 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.975

Product Information

• Purity: 95%