4-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 294434
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: COC(OC)c1ccnc(SC)n1
• Canonical SMILES: COC(c1ccnc(n1)SC)OC
• InChI: InChI=1S/C8H12N2O2S/c1-11-7(12-2)6-4-5-9-8(10-6)13-3/h4-5,7H,1-3H3
• InChIKey: PTYFBMBIEDVSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-(Dimethoxymethyl)-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 180869-36-7
• MDL Number: MFCD08275990
• PubChem SID: 180679965
• PubChem CID: 15407007

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6683425
• LogD (pH = 7.4): 1.6683737
• Log P: 1.6683741
• Molar Refractivity: 52.4217 cm^3
• Polarizability: 20.382627 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%