5-(2H5)ethyl-5-ethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 161112
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: N1C(=O)NC(=O)C(C1=O)(CC)CC
• Canonical SMILES: CCC1(CC)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
• InChIKey: FTOAOBMCPZCFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₅)ethyl-5-ethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(^2H₅)ethyl-5-ethyl-1,3-diazinane-2,4,6-trione
• Synonyms: 5,5-Diethyl-d5-2,4,6(1H,3H,5H)-pyrimidinetrione; Barbitone-d5; Veronal-d5; Barbital-d5

Database IDs

• CAS Number: 1189694-78-7
• PubChem SID: 162255247
• PubChem CID: 45038190

CALCULATED PROPERTIES

• Acid pKa: 8.484852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7166505
• LogD (pH = 7.4): 0.6831729
• Log P: 0.71709484
• Molar Refractivity: 44.2523 cm^3
• Polarizability: 17.337637 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Aniline,; Ethyl Acetate; Pyridine
• Apperance: Crystalline Solid
• Melting Point: 188-1920C

DETAILS

Toronto Research Chemicals - B118502

Prototype of the barbiturate hypnotics. This is a controlled substance (depressant).

REFERENCES

• Michaelis, L., et al.: J. Biol. Chem., 87, 33 (1930)