5-(2,2-dimethylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 130314
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: O=C1NC(=O)NC(=O)C1(CC(C)(C)C)CC=C
• Canonical SMILES: C=CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)
• InChIKey: YHKPTICJRUESOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: nealbarbital
• Synonyms: Nealbarbital; Censedal; Nealbarbital

Database IDs

• CAS Number: 561-83-1
• PubChem SID: 162224593
• PubChem CID: 521716
• Chemspider ID: 455089
• Unique Ingredient Identifier: 25ATP958PA
• Wikipedia Title: Nealbarbital

CALCULATED PROPERTIES

• Acid pKa: 8.481296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8888624
• LogD (pH = 7.4): 1.8551205
• Log P: 1.8893104
• Molar Refractivity: 62.5221 cm^3
• Polarizability: 24.39162 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true