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

• ChemBase ID: 53360
• Molecular Formular: C14H11N3O3S
• Molecular Mass: 301.32044
• Monoisotopic Mass: 301.05211223
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2Cc1ccccc1)SC
• Canonical SMILES: CSc1ncc2c(n1)n(Cc1ccccc1)c(=O)oc2=O
• InChI: InChI=1S/C14H11N3O3S/c1-21-13-15-7-10-11(16-13)17(14(19)20-12(10)18)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: DZJDHZOCTGDHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 686267-35-6
• MDL Number: MFCD17011931
• PubChem SID: 162058123
• PubChem CID: 49758057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.042596
• LogD (pH = 7.4): 3.0425978
• Log P: 3.0425978
• Molar Refractivity: 79.2375 cm^3
• Polarizability: 29.831327 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%