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

• ChemBase ID: 53357
• Molecular Formular: C7H5N3O3S
• Molecular Mass: 211.1979
• Monoisotopic Mass: 211.00516204
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)[nH]2)SC
• Canonical SMILES: CSc1ncc2c(n1)[nH]c(=O)oc2=O
• InChI: InChI=1S/C7H5N3O3S/c1-14-6-8-2-3-4(9-6)10-7(12)13-5(3)11/h2H,1H3,(H,8,9,10,12)
• InChIKey: BTVMPHQPZVKDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011928
• PubChem SID: 162058120
• PubChem CID: 49758055

CALCULATED PROPERTIES

• Acid pKa: 9.741445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4540327
• LogD (pH = 7.4): 1.452183
• Log P: 1.4540585
• Molar Refractivity: 51.509 cm^3
• Polarizability: 18.527456 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%