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

• ChemBase ID: 252191
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: C1(=C(NC(=O)NC1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)NC1
• InChI: InChI=1S/C7H10N2O3/c1-4-5(6(10)12-2)3-8-7(11)9-4/h3H2,1-2H3,(H2,8,9,11)
• InChIKey: TYXPYWZLXYKNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02351274
• PubChem SID: 164308101
• PubChem CID: 7721744

CALCULATED PROPERTIES

• Acid pKa: 12.689853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9007458
• LogD (pH = 7.4): -0.9007478
• Log P: -0.9007458
• Molar Refractivity: 42.4025 cm^3
• Polarizability: 15.869281 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%