2-(benzylsulfanyl)-4-chloro-6-(diethoxymethyl)pyrimidine

• ChemBase ID: 101791
• Molecular Formular: C16H19ClN2O2S
• Molecular Mass: 338.85226
• Monoisotopic Mass: 338.08557654
• SMILES: n1c(nc(cc1Cl)C(OCC)OCC)SCc1ccccc1
• Canonical SMILES: CCOC(c1nc(SCc2ccccc2)nc(c1)Cl)OCC
• InChI: InChI=1S/C16H19ClN2O2S/c1-3-20-15(21-4-2)13-10-14(17)19-16(18-13)22-11-12-8-6-5-7-9-12/h5-10,15H,3-4,11H2,1-2H3
• InChIKey: YMOJKACWKSCUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-4-chloro-6-(diethoxymethyl)pyrimidine
• IUPAC Traditional name: 2-(benzylsulfanyl)-4-chloro-6-(diethoxymethyl)pyrimidine
• Synonyms: 2-Benzylsulfanyl-4-chloro-6-diethoxymethyl-pyrimidine

Database IDs

• CAS Number: 525559-14-2
• MDL Number: MFCD06797496
• PubChem SID: 162088875
• PubChem CID: 7170064

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8269067
• LogD (pH = 7.4): 4.826907
• Log P: 4.826907
• Molar Refractivity: 92.4468 cm^3
• Polarizability: 35.57868 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%