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

• ChemBase ID: 53364
• Molecular Formular: C10H7N3O3S
• Molecular Mass: 249.24588
• Monoisotopic Mass: 249.0208121
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CC#C)SC
• Canonical SMILES: C#CCn1c(=O)oc(=O)c2c1nc(SC)nc2
• InChI: InChI=1S/C10H7N3O3S/c1-3-4-13-7-6(8(14)16-10(13)15)5-11-9(12-7)17-2/h1,5H,4H2,2H3
• InChIKey: BKHWZERISSTGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011935
• PubChem SID: 162058127
• PubChem CID: 49758061

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5462062
• LogD (pH = 7.4): 1.5462077
• Log P: 1.5462077
• Molar Refractivity: 62.2051 cm^3
• Polarizability: 22.905724 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%