methyl 6-methyl-2-(methylsulfanyl)pyrimidine-4-carboxylate

• ChemBase ID: 253336
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: n1c(nc(cc1C(=O)OC)C)SC
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)SC
• InChI: InChI=1S/C8H10N2O2S/c1-5-4-6(7(11)12-2)10-8(9-5)13-3/h4H,1-3H3
• InChIKey: HMJWTOFSFHDFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-2-(methylsulfanyl)pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-methyl-2-(methylsulfanyl)pyrimidine-4-carboxylate
• Synonyms: methyl 6-methyl-2-(methylthio)pyrimidine-4-carboxylate

Database IDs

• CAS Number: 90007-36-6
• MDL Number: MFCD04049012
• PubChem SID: 164309246
• PubChem CID: 4766663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6774104
• LogD (pH = 7.4): 1.6774358
• Log P: 1.6774361
• Molar Refractivity: 51.672 cm^3
• Polarizability: 19.688185 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.029

Product Information

• Purity: 95%