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

• ChemBase ID: 53365
• Molecular Formular: C10H11N3O4S
• Molecular Mass: 269.27704
• Monoisotopic Mass: 269.04702685
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CCOC)SC
• Canonical SMILES: COCCn1c(=O)oc(=O)c2c1nc(SC)nc2
• InChI: InChI=1S/C10H11N3O4S/c1-16-4-3-13-7-6(8(14)17-10(13)15)5-11-9(12-7)18-2/h5H,3-4H2,1-2H3
• InChIKey: BLSDODAIMSRMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76360-93-5
• MDL Number: MFCD17011936
• PubChem SID: 162058128
• PubChem CID: 20562044

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2711475
• LogD (pH = 7.4): 1.271149
• Log P: 1.271149
• Molar Refractivity: 65.6684 cm^3
• Polarizability: 24.73262 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%