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

• ChemBase ID: 53359
• Molecular Formular: C13H9N3O3S
• Molecular Mass: 287.29386
• Monoisotopic Mass: 287.03646216
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2c1ccccc1)SC
• Canonical SMILES: CSc1ncc2c(n1)n(c1ccccc1)c(=O)oc2=O
• InChI: InChI=1S/C13H9N3O3S/c1-20-12-14-7-9-10(15-12)16(13(18)19-11(9)17)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: VLUFDSGXDUXIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011930
• PubChem SID: 162058122
• PubChem CID: 49758056

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9760818
• LogD (pH = 7.4): 2.976083
• Log P: 2.976083
• Molar Refractivity: 74.4025 cm^3
• Polarizability: 27.984089 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%