5-(prop-2-en-1-yl)-5-[(2H7)propan-2-yl]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 160773
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: N1C(=O)NC(=O)C(C1=O)(C(C)C)CC=C
• Canonical SMILES: C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
• InChIKey: UORJNBVJVRLXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(prop-2-en-1-yl)-5-[(^2H₇)propan-2-yl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(prop-2-en-1-yl)-5-[(^2H₇)propan-2-yl]-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(1-Methylethyl-d7)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Allyl-5-(isopropyl-d5)barbituric Acid; 5-(Isopropyl-d5)-5-allylbarbituric Acid; Allional-d5; Allonal-d5; Allyl(isopropyl-d5)malonylurea; Allylpropymal-d5; Allypropymal-d5; Alurate-d5; Aprobarbitone-d5; Aprozal-d5; NSC 120769-d5; Aprobarbital-d7

Database IDs

• PubChem SID: 162254908
• PubChem CID: 46780469

CALCULATED PROPERTIES

• Acid pKa: 8.478869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1442441
• LogD (pH = 7.4): 1.1103207
• Log P: 1.1446946
• Molar Refractivity: 53.446 cm^3
• Polarizability: 20.732887 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A735402

Labelled Aprobarbital. Controlled substance (depressant). Sedative, hypnotic.

REFERENCES

• Frey, H.H., et al.: Arzneim. Forsch., 12, 389 (1962)
• Turner, J., et al.: Pharm. Res., 21, 68 (1962)
• Votano, J., et al.: J. Med. Chem., 49, 7169 (1962)