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

• ChemBase ID: 53376
• Molecular Formular: C13H9N3O3
• Molecular Mass: 255.22886
• Monoisotopic Mass: 255.06439116
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2C)c1ccccc1
• Canonical SMILES: O=c1oc(=O)c2c(n1C)nc(nc2)c1ccccc1
• InChI: InChI=1S/C13H9N3O3/c1-16-11-9(12(17)19-13(16)18)7-14-10(15-11)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: YTXVVCNUUMAUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011948
• PubChem SID: 162058139
• PubChem CID: 49758073

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3374095
• LogD (pH = 7.4): 2.3374112
• Log P: 2.3374112
• Molar Refractivity: 77.3311 cm^3
• Polarizability: 25.577774 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%