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

• ChemBase ID: 53378
• Molecular Formular: C18H11N3O3
• Molecular Mass: 317.29824
• Monoisotopic Mass: 317.08004123
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2c1ccccc1)c1ccccc1
• Canonical SMILES: O=c1oc(=O)n(c2c1cnc(n2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H11N3O3/c22-17-14-11-19-15(12-7-3-1-4-8-12)20-16(14)21(18(23)24-17)13-9-5-2-6-10-13/h1-11H
• InChIKey: DHCFTQRFUAPIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76360-78-6
• MDL Number: MFCD17011950
• PubChem SID: 162058141
• PubChem CID: 12784127

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.988986
• LogD (pH = 7.4): 3.9889872
• Log P: 3.9889872
• Molar Refractivity: 97.1087 cm^3
• Polarizability: 33.28712 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%