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

• ChemBase ID: 129769
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: O=C1NC(=O)NC(=O)C1(C(CC)CCC)CC
• Canonical SMILES: CCCC(C1(CC)C(=O)NC(=O)NC1=O)CC
• InChI: InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
• InChIKey: ZLUNGGZJSQDFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(hexan-3-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: tetrabarbital
• Synonyms: Tetrabarbital

Database IDs

• CAS Number: 76-23-3
• PubChem SID: 162224058
• PubChem CID: 101534
• Chemspider ID: 91745
• Unique Ingredient Identifier: 3K441526FO
• Wikipedia Title: Tetrabarbital

CALCULATED PROPERTIES

• Acid pKa: 8.481922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3373725
• LogD (pH = 7.4): 2.3036773
• Log P: 2.3378198
• Molar Refractivity: 62.6039 cm^3
• Polarizability: 24.639286 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true