methyl 3-(4-amino-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoate

• ChemBase ID: 83427
• Molecular Formular: C7H10N4O4
• Molecular Mass: 214.1787
• Monoisotopic Mass: 214.07020482
• SMILES: n1(c(=O)c(n[nH]c1=O)CCC(=O)OC)N
• Canonical SMILES: COC(=O)CCc1n[nH]c(=O)n(c1=O)N
• InChI: InChI=1S/C7H10N4O4/c1-15-5(12)3-2-4-6(13)11(8)7(14)10-9-4/h2-3,8H2,1H3,(H,10,14)
• InChIKey: PRULXHQGDAVGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-amino-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-amino-3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate
• Synonyms: methyl 3-(4-amino-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoate

Database IDs

• MDL Number: MFCD00100698
• PubChem SID: 162070545
• PubChem CID: 2780277

CALCULATED PROPERTIES

• Acid pKa: 9.684051
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1905082
• LogD (pH = 7.4): -1.1923869
• Log P: -1.190391
• Molar Refractivity: 48.6581 cm^3
• Polarizability: 18.490875 Å^3
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true