7-phenyl-1-(propan-2-yl)-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione

• ChemBase ID: 53377
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2C(C)C)c1ccccc1
• Canonical SMILES: CC(n1c(=O)oc(=O)c2c1nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C15H13N3O3/c1-9(2)18-13-11(14(19)21-15(18)20)8-16-12(17-13)10-6-4-3-5-7-10/h3-9H,1-2H3
• InChIKey: JFQUUOBFAUSLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyl-1-(propan-2-yl)-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 1-isopropyl-7-phenylpyrimido[4,5-d][1,3]oxazine-2,4-dione
• Synonyms: 1-Isopropyl-7-phenyl-1H-pyrimido-[4,5-d][1,3]oxazine-2,4-dione

Database IDs

• MDL Number: MFCD17011949
• PubChem SID: 162058140
• PubChem CID: 49758074

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0976882
• LogD (pH = 7.4): 3.0976896
• Log P: 3.0976896
• Molar Refractivity: 86.4985 cm^3
• Polarizability: 29.248552 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%