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

• ChemBase ID: 254327
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O4/c1-3-4(6(11)13-2)5(10)9-7(12)8-3/h1-2H3,(H2,8,9,10,12)
• InChIKey: WMENLTSMANJRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-carboxylate
• Synonyms: methyl 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD00466662
• PubChem SID: 164310237
• PubChem CID: 28818763

CALCULATED PROPERTIES

• Acid pKa: 9.401912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6868016
• LogD (pH = 7.4): -0.691001
• Log P: -0.6867478
• Molar Refractivity: 42.6318 cm^3
• Polarizability: 16.03608 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.024

Product Information

• Purity: 95%