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

• ChemBase ID: 53362
• Molecular Formular: C10H9N3O3S
• Molecular Mass: 251.26176
• Monoisotopic Mass: 251.03646216
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CC=C)SC
• Canonical SMILES: C=CCn1c(=O)oc(=O)c2c1nc(SC)nc2
• InChI: InChI=1S/C10H9N3O3S/c1-3-4-13-7-6(8(14)16-10(13)15)5-11-9(12-7)17-2/h3,5H,1,4H2,2H3
• InChIKey: ZPNRFCJOJBFRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011933
• PubChem SID: 162058125
• PubChem CID: 49758059

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.049373
• LogD (pH = 7.4): 2.0493743
• Log P: 2.0493743
• Molar Refractivity: 63.7876 cm^3
• Polarizability: 23.731415 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%