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

• ChemBase ID: 53361
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CCC)SC
• Canonical SMILES: CCCn1c(=O)oc(=O)c2c1nc(SC)nc2
• InChI: InChI=1S/C10H11N3O3S/c1-3-4-13-7-6(8(14)16-10(13)15)5-11-9(12-7)17-2/h5H,3-4H2,1-2H3
• InChIKey: NWRVFNMDGCWLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011932
• PubChem SID: 162058124
• PubChem CID: 49758058

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1974533
• LogD (pH = 7.4): 2.197455
• Log P: 2.197455
• Molar Refractivity: 63.8975 cm^3
• Polarizability: 23.981787 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%