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

• ChemBase ID: 53383
• Molecular Formular: C15H9N3O3
• Molecular Mass: 279.25026
• Monoisotopic Mass: 279.06439116
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CC#C)c1ccccc1
• Canonical SMILES: C#CCn1c(=O)oc(=O)c2c1nc(nc2)c1ccccc1
• InChI: InChI=1S/C15H9N3O3/c1-2-8-18-13-11(14(19)21-15(18)20)9-16-12(17-13)10-6-4-3-5-7-10/h1,3-7,9H,8H2
• InChIKey: SDSMQRZMWSETPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1253790-88-3
• MDL Number: MFCD17011955
• PubChem SID: 162058146
• PubChem CID: 49758077

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.579602
• LogD (pH = 7.4): 2.5796032
• Log P: 2.5796034
• Molar Refractivity: 84.9113 cm^3
• Polarizability: 28.158318 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%