(2-13C,1,3-15N2)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 161113
• Molecular Formular: C4H4N2O3
• Molecular Mass: 131.06563263
• Monoisotopic Mass: 131.01961662
• SMILES: [15NH]1C(=O)CC(=O)[15NH][13C]1=O
• Canonical SMILES: O=C1CC(=O)[15NH][13C](=O)[15NH]1
• InChI: InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/i4+1,5+1,6+1
• InChIKey: HNYOPLTXPVRDBG-VMGGCIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C,1,3-^1^5N₂)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: (2-^1^3C,1,3-^1^5N₂)-1,3-diazinane-2,4,6-trione
• Synonyms: 2,4,6(1H,3H,5H)-Pyrimidinetrione-13C,15N2; 1,2,3,4,5,6-Hexahydro-2,4,6-pyrimidinetrione-13C,15N2; 2,4,6-Pyrimidinetriol-13C,15N2; 2,4,6-Pyrimidinetrione-13C,15N2; 2,4,6-Trihydroxypyrimidine-13C,15N2; 2,4,6-Trioxohexahydropyrimidine-13C,15N2; 6-Hydroxyuracil-13C,15N2; Hexahydropyrimidine-2,4,6-trione-13C,15N2; Malonylurea-13C,15N2; NSC 7889-13C,15N2; Barbituric Acid-13C,15N2

Database IDs

• PubChem SID: 162255248
• PubChem CID: 71313619

CALCULATED PROPERTIES

• Acid pKa: 3.9489894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8161807
• LogD (pH = 7.4): -4.1899095
• Log P: -1.2710431
• Molar Refractivity: 25.9748 cm^3
• Polarizability: 10.119884 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B118652

Parent compound of barbiturate drugs.

REFERENCES

• Luo, Y., et al.: J. Med. Chem., 53, 3846 (2010)
• Tomasic, T., et al.: Eur. J. Med. Chem., 45, 1667 (2010)
• Gilbert, A., et al.: Bioorg. Med. Chem. Lett., 20, 636 (2010)