5-ethyl-5-(pent-2-en-2-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 130308
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: O=C1NC(=O)NC(=O)C1(/C(=C/CC)/C)CC
• Canonical SMILES: CC/C=C(/C1(CC)C(=O)NC(=O)NC1=O)\C
• InChI: InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: RAFOHKSPUDGZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(pent-2-en-2-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-ethyl-5-(pent-2-en-2-yl)-1,3-diazinane-2,4,6-trione
• Synonyms: Vinbarbital

Database IDs

• CAS Number: 2430-49-1
• PubChem SID: 162224587
• PubChem CID: 5284636
• ATC CODE: N05CA09
• CHEMBL: 503565
• Chemspider ID: 4447681
• KEGG ID: D07321
• Unique Ingredient Identifier: 7NZH2C1T6O
• Wikipedia Title: Vinbarbital

CALCULATED PROPERTIES

• Acid pKa: 8.140182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4866898
• LogD (pH = 7.4): 1.4159905
• Log P: 1.4876717
• Molar Refractivity: 58.8529 cm^3
• Polarizability: 22.561075 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Schedule III (Canada); Schedule III (US)