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

• ChemBase ID: 53358
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2C(C)C)SC
• Canonical SMILES: CSc1ncc2c(n1)n(C(C)C)c(=O)oc2=O
• InChI: InChI=1S/C10H11N3O3S/c1-5(2)13-7-6(8(14)16-10(13)15)4-11-9(12-7)17-3/h4-5H,1-3H3
• InChIKey: XHIMXDLDGFQIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76360-89-9
• MDL Number: MFCD17011929
• PubChem SID: 162058121
• PubChem CID: 20562062

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.091506
• LogD (pH = 7.4): 2.0915074
• Log P: 2.0915077
• Molar Refractivity: 63.7923 cm^3
• Polarizability: 23.981728 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%