5,5-bis[(2H5)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 159654
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C1(C(=O)NC(=O)NC1=O)(CC=C)CC=C
• Canonical SMILES: C=CCC1(CC=C)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
• InChIKey: FDQGNLOWMMVRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-bis[(^2H₅)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5,5-bis[(^2H₅)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione
• Synonyms: 5,5-Di-2-propen-1-yl-2,4,6(1H,3H,5H)-pyrimidinetrione-d10; 5,5-Diallylbarbituric Acid-d10; Allobarbitone-d10; Allylbarbitural-d10; Alnox-d10; Barballyl-d10; Barbidal-d10; Curral-d10; Diadol-d10; Dial-d10; Dial (barbiturate)-d10; Diallylbarbital-d10; Diallylbarbituric Acid-d10; Diallymal-d10; Dorm-d10; Dormallyl-d10; Malil-d10; Malilum-d10; NSC 9324-d10; Novallyl-d10; Allobarbital-d10

Database IDs

• PubChem SID: 162253789
• PubChem CID: 71313080

CALCULATED PROPERTIES

• Acid pKa: 8.478343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9978051
• LogD (pH = 7.4): 0.9638422
• Log P: 0.9982562
• Molar Refractivity: 53.5425 cm^3
• Polarizability: 20.483736 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A544502

Labelled Allobarbital, a barbiturate derivative that is primarily used as an anticonvulsant. Allobarbital also shows hypnotic activity and is used to boost the activity of analgesic drugs. Studies show that Allobarbital is an effective promoters of hepato

REFERENCES

• Tateoka, Y. et al.: Yakug. Zas., 106, 504 (1986)
• Crawford, J.M. et al.: Neuropharmacology, 9, 31 (1986)
• Rice, J.M. et al.: Carcinogenesis, 15, 395 (1986)