5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 127665
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: O=C1NC(=O)NC(=O)C1(c1ccccc1)C
• Canonical SMILES: O=C1NC(=O)NC(=O)C1(C)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)
• InChIKey: LSAOZCAKUIANSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: heptobarbital
• Synonyms: Heptobarbital; NSC 80543; Phenylmethylbarbituric Acid; Rutonal; 5-Methyl-5-phenylbarbituric Acid; 2,4,6-Trioxo-5-methyl-5-phenylhexahydropyrimidine; 5-Methyl-5-phenylbarbityric Acid; Eudan; Mephebarbital; Methylphenylbarbital; 5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione

Database IDs

• CAS Number: 76-94-8
• PubChem SID: 162221983
• PubChem CID: 66160
• Chemspider ID: 59547
• Wikipedia Title: Heptobarbital

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.88996994
• Log P: 0.9617615
• Molar Refractivity: 55.1453 cm^3
• Polarizability: 21.345314 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.139456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9607778

DETAILS

Toronto Research Chemicals - H281165

Phenobarbital (P316760) impurity.

REFERENCES

• Muster, T., et al.: J. Pharm. Sci., 91, 1432 (2002)
• Hardy, I., et al.: J. Pharm. Pharmacol., 55, 3 (2002)