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

• ChemBase ID: 53375
• Molecular Formular: C12H7N3O3
• Molecular Mass: 241.20228
• Monoisotopic Mass: 241.0487411
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)[nH]2)c1ccccc1
• Canonical SMILES: O=c1[nH]c2nc(ncc2c(=O)o1)c1ccccc1
• InChI: InChI=1S/C12H7N3O3/c16-11-8-6-13-9(7-4-2-1-3-5-7)14-10(8)15-12(17)18-11/h1-6H,(H,13,14,15,17)
• InChIKey: VWMSPJVWAYRSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011947
• PubChem SID: 162058138
• PubChem CID: 49758072

CALCULATED PROPERTIES

• Acid pKa: 9.753715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4967055
• LogD (pH = 7.4): 2.4948785
• Log P: 2.4967308
• Molar Refractivity: 74.2152 cm^3
• Polarizability: 23.74493 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%