1-benzyl-7-phenyl-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione

• ChemBase ID: 53379
• Molecular Formular: C19H13N3O3
• Molecular Mass: 331.32482
• Monoisotopic Mass: 331.09569129
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=c1oc(=O)c2c(n1Cc1ccccc1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C19H13N3O3/c23-18-15-11-20-16(14-9-5-2-6-10-14)21-17(15)22(19(24)25-18)12-13-7-3-1-4-8-13/h1-11H,12H2
• InChIKey: DQPHISPPAGSQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-7-phenyl-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 1-benzyl-7-phenylpyrimido[4,5-d][1,3]oxazine-2,4-dione
• Synonyms: 1-Benzyl-7-phenyl-1H-pyrimido[4,5-d][1,3]oxazine-2,4-dione

Database IDs

• MDL Number: MFCD17011951
• PubChem SID: 162058142
• PubChem CID: 49758075

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0632505
• LogD (pH = 7.4): 4.063252
• Log P: 4.063252
• Molar Refractivity: 101.9437 cm^3
• Polarizability: 35.143806 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%