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

• ChemBase ID: 175003
• Molecular Formular: C11H15BrN2O3
• Molecular Mass: 303.1524
• Monoisotopic Mass: 302.02660435
• SMILES: C1(C(=O)NC(=O)N(C1=O)C)(CC(=C)Br)C(C)C
• Canonical SMILES: BrC(=C)CC1(C(C)C)C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)
• InChIKey: WGMASVSHOSNKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoprop-2-en-1-yl)-1-methyl-5-[(^2H₇)propan-2-yl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(2-bromoprop-2-en-1-yl)-1-methyl-5-[(^2H₇)propan-2-yl]-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(2-Bromo-2-propen-1-yl)-1-methyl-5-(1-methylethyl-d7)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(2-Bromoallyl)-5-(isopropyl-d7)-1-methylbarbituric Acid; Enibomal-d7; Narcobarbital-d7; Narcodorm-d7; Narcovene-d7; Narcovene S-d7; Narkotal-d7; Pronarcon-d7; Narcobarbital-d7

Database IDs

• CAS Number: 1189950-65-9
• PubChem SID: 164230913
• PubChem CID: 46782455

CALCULATED PROPERTIES

• Acid pKa: 8.490758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.613496
• LogD (pH = 7.4): 1.5804534
• Log P: 1.6139343
• Molar Refractivity: 66.0309 cm^3
• Polarizability: 25.430593 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N378802

A labelled Barbituric acid derivative.

REFERENCES

• Walters, W., et al.: Drug Discov. Today, 3, 160 (1998)
• Gozalbes, R., et al.: Antimicrob. Agents Chemother., 44, 2764 (1998)
• Molnar, L., et al.: Bioorg. Med. Chem. Lett.,12, 419 (1998)