5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 128937
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1ccccc1N1C(=O)C(C(=O)NC1=O)(CC)CC
• Canonical SMILES: CCC1(CC)C(=O)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)
• InChIKey: ILORKHQGIMGDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: phetharbital
• Synonyms: Phetharbital; Phetharbital

Database IDs

• CAS Number: 357-67-5
• PubChem SID: 162223239
• PubChem CID: 9650
• Unique Ingredient Identifier: 52HG53W51E
• Wikipedia Title: Phetharbital

CALCULATED PROPERTIES

• Acid pKa: 8.220204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5979123
• LogD (pH = 7.4): 2.538295
• Log P: 2.5987294
• Molar Refractivity: 68.9266 cm^3
• Polarizability: 26.826721 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true