5-ethyl-1-(2H3)methyl-5-phenyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 172664
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C1(=O)C(C(=O)NC(=O)N1C)(c1ccccc1)CC
• Canonical SMILES: CCC1(C(=O)NC(=O)N(C1=O)C)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
• InChIKey: ALARQZQTBTVLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-(^2H₃)methyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-ethyl-1-(^2H₃)methyl-5-phenyl-1,3-diazinane-2,4,6-trione
• Synonyms: 5-Ethyl-1-(methyl-d3)-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-1-(methyl-d3)-5-phenylbarbituric Acid; 5-Phenyl-5-ethyl-3-(methyl-d3)barbituric Acid; Mebaral-d3; N-Methylphenobarbital-d3; Phemiton-d3; Prominal-d3; Mephobarbital-d3

Database IDs

• PubChem SID: 164228574
• PubChem CID: 46782123

CALCULATED PROPERTIES

• Acid pKa: 8.399005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6294647
• LogD (pH = 7.4): 1.5890191
• Log P: 1.6300062
• Molar Refractivity: 64.643 cm^3
• Polarizability: 25.007318 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO Water
• Apperance: White Solid
• Melting Point: 178-1800C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M225022

Controlled substance (depressant). Anticonvulsant; sedative; hypnotic.

REFERENCES

• Price, W.C., et al.: J. Pharm. Pharmacol., 6, 522 (1954)
• Brochman-Hanssen, E., et al.: J. Pharm. Sci., 58, 370 (1954)
• Lackner, H., et al.: Arch. Toxikol., 26, 220 (1954)