5-(benzyloxy)-4-chloro-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 161772
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(nc(c(cn1)OCc1ccccc1)Cl)SC
• Canonical SMILES: CSc1ncc(c(n1)Cl)OCc1ccccc1
• InChI: InChI=1S/C12H11ClN2OS/c1-17-12-14-7-10(11(13)15-12)16-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: ANWHZKXPRVNSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-4-chloro-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-(benzyloxy)-4-chloro-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-Chloro-2-(methylthio)-5-(phenylmethoxy)-pyrimidine; 5-(Benzyloxy)-4-chloro-2-(methylthio)-pyrimidine

Database IDs

• CAS Number: 4973-78-8
• PubChem SID: 162255907
• PubChem CID: 71313886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7477257
• LogD (pH = 7.4): 3.747762
• Log P: 3.7477622
• Molar Refractivity: 72.3691 cm^3
• Polarizability: 27.52716 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B286250

Intermediate in the preparation of Buspirone derivatives.