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

• ChemBase ID: 288091
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: O=C1NC(=O)C(c2ccccc2)C(=O)N1Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
• InChIKey: KCWWCWMGJOWTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
• Synonyms: 1-Benzyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione; 1-Benzyl-5-phenylbarbituric acid; 1-苄基-5-苯基巴比妥酸

Database IDs

• CAS Number: 72846-00-5
• EC Number: 276-940-2
• MDL Number: MFCD00082750
• PubChem SID: 180673622
• PubChem CID: 166340

CALCULATED PROPERTIES

• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.1897273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8711563
• LogD (pH = 7.4): 0.18363729
• Log P: 2.3538964
• Molar Refractivity: 80.1536 cm^3
• Polarizability: 30.890553 Å^3

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 95+%; 98+%