methyl 3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate

• ChemBase ID: 117485
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H12N2O4/c1-5-6(3-4-7(12)15-2)8(13)11-9(14)10-5/h3-4H2,1-2H3,(H2,10,11,13,14)
• InChIKey: FPDORGPOTDUELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)propanoate
• Synonyms: methyl 3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate

Database IDs

• MDL Number: MFCD16653160
• PubChem SID: 162102279
• PubChem CID: 33679720

CALCULATED PROPERTIES

• Acid pKa: 9.99928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5428918
• LogD (pH = 7.4): -0.54395705
• Log P: -0.54287815
• Molar Refractivity: 51.782 cm^3
• Polarizability: 19.659481 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.674

Product Information

• Purity: 95+%