5-ethenyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 130309
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: O=C1NC(=O)NC(=O)C1(C=C)C(C)CCC
• Canonical SMILES: CCCC(C1(C=C)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/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)
• InChIKey: KGKJZEKQJQQOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: vinbarbital
• Synonyms: Vinylbital

Database IDs

• CAS Number: 2430-49-1
• PubChem SID: 162224588
• PubChem CID: 72135
• ATC CODE: N05CA08
• Chemspider ID: 65109
• KEGG ID: D07321
• Unique Ingredient Identifier: 3W58ITX06Q
• Wikipedia Title: Vinylbital

CALCULATED PROPERTIES

• Acid pKa: 8.1401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.588281
• LogD (pH = 7.4): 1.5175697
• Log P: 1.5892632
• Molar Refractivity: 58.047 cm^3
• Polarizability: 22.561075 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal
• Metabolism: Hepatic