5-[(1,1,1-2H3)pentan-2-yl]-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 177724
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: C1(=O)NC(=O)C(C(=O)N1)(C(CCC)C)CC=C
• Canonical SMILES: CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C
• InChI: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
• InChIKey: KQPKPCNLIDLUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,1,1-^2H₃)pentan-2-yl]-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[(1,1,1-^2H₃)pentan-2-yl]-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(1-Methyl-d3-butyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione; (RS)-Secobarbital-d3; (+/-)-Quinalbarbitone-d3; 5-Allyl-5-(1-methylbutyl)barbituric Acid-d3; Evronal-d3; Hypotrol-d3; Immenox-d3; Meballymal-d3; Quinalbarbital-d3; Quinalbarbitone-d3; Secobarbitone-d3; Seconal-d3; Somatarax-d3; Secobarbital-d3

Database IDs

• PubChem SID: 164233634
• PubChem CID: 71752173

CALCULATED PROPERTIES

• Acid pKa: 8.478766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0333812
• LogD (pH = 7.4): 1.9994502
• Log P: 2.0338318
• Molar Refractivity: 62.648 cm^3
• Polarizability: 24.39162 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S235002

Labelled Secobarbital. Barbiturates are being widely used as antiepileptics, hypnotics, and anesthetics.Controlled substance.

REFERENCES

• Inaba, T., et al.: Clin. Pharm. Ther., 20, 439 (1976)
• Sun, S., et al.: J. Pharm. Sci., 66, 477 (1976)
• Coudore, F., et al.: J .Anal. Toxicol., 17, 109 (1976)
• Ferslew, K., et al.: J. Forensic Sci., 40, 245 (1976)