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

• ChemBase ID: 53363
• Molecular Formular: C12H15N3O3S
• Molecular Mass: 281.3308
• Monoisotopic Mass: 281.08341236
• SMILES: n1c(nc2c(c1)c(=O)oc(=O)n2CCC(C)C)SC
• Canonical SMILES: CSc1ncc2c(n1)n(CCC(C)C)c(=O)oc2=O
• InChI: InChI=1S/C12H15N3O3S/c1-7(2)4-5-15-9-8(10(16)18-12(15)17)6-13-11(14-9)19-3/h6-7H,4-5H2,1-3H3
• InChIKey: VAMMWCTUELXTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1186049-75-1
• MDL Number: MFCD17011934
• PubChem SID: 162058126
• PubChem CID: 49758060

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.929041
• LogD (pH = 7.4): 2.9290426
• Log P: 2.9290426
• Molar Refractivity: 73.0471 cm^3
• Polarizability: 27.633856 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%