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

• ChemBase ID: 53381
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CC=C)c1ccccc1
• Canonical SMILES: C=CCn1c(=O)oc(=O)c2c1nc(nc2)c1ccccc1
• InChI: InChI=1S/C15H11N3O3/c1-2-8-18-13-11(14(19)21-15(18)20)9-16-12(17-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2
• InChIKey: GGKUZJDSFNXJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyl-1-(prop-2-en-1-yl)-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 7-phenyl-1-(prop-2-en-1-yl)pyrimido[4,5-d][1,3]oxazine-2,4-dione
• Synonyms: 1-Allyl-7-phenyl-1H-pyrimido[4,5-d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 76360-66-2
• MDL Number: MFCD17011953
• PubChem SID: 162058144
• PubChem CID: 20562063

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0682573
• LogD (pH = 7.4): 3.0682588
• Log P: 3.0682588
• Molar Refractivity: 86.4938 cm^3
• Polarizability: 29.003824 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%