4,6-dimethoxy-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 90017
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: n1c(nc(cc1OC)OC)SC
• Canonical SMILES: COc1cc(OC)nc(n1)SC
• InChI: InChI=1S/C7H10N2O2S/c1-10-5-4-6(11-2)9-7(8-5)12-3/h4H,1-3H3
• InChIKey: URSYQIBBJXLQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4,6-dimethoxy-2-(methylsulfanyl)pyrimidine
• Synonyms: 4,6-Dimethoxy-2-methylthiopyrimidine; 4,6-Dimethoxy-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 90905-46-7
• PubChem SID: 162076872
• PubChem CID: 2746756

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.230285
• LogD (pH = 7.4): 2.230311
• Log P: 2.2303112
• Molar Refractivity: 48.9806 cm^3
• Polarizability: 18.5339 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60°C

Safety Information

• Storage Warning: Irritant