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

• ChemBase ID: 89358
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1(C(=O)C(c2ccccc2)C(=O)N(C1=O)C)C
• Canonical SMILES: CN1C(=O)C(c2ccccc2)C(=O)N(C1=O)C
• InChI: InChI=1S/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3
• InChIKey: UGFMJBRXTRUGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• Synonyms: (5-Phenyl-1,3-dimethyl)barbituric acid; 1,3-Dimethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• CAS Number: 7391-66-4
• MDL Number: MFCD00100797
• PubChem SID: 162076238
• PubChem CID: 81873

CALCULATED PROPERTIES

• Acid pKa: 5.1639595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3529218
• LogD (pH = 7.4): -1.3405807
• Log P: 0.8530993
• Molar Refractivity: 60.4377 cm^3
• Polarizability: 23.175705 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true