4-chloro-6-(methoxymethyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 799544
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: c1c(nc(nc1COC)c1cnccc1)Cl
• Canonical SMILES: COCc1cc(Cl)nc(n1)c1cccnc1
• InChI: InChI=1S/C11H10ClN3O/c1-16-7-9-5-10(12)15-11(14-9)8-3-2-4-13-6-8/h2-6H,7H2,1H3
• InChIKey: RBTFSKPPOOHKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(methoxymethyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(methoxymethyl)-2-(pyridin-3-yl)pyrimidine
• Synonyms: 4-chloro-6-(methoxymethyl)-2-(pyridin-3-yl)pyrimidine

Database IDs

• CAS Number: 339279-00-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9846916
• LogD (pH = 7.4): 1.9929348
• Log P: 1.9930412
• Molar Refractivity: 72.8875 cm^3
• Polarizability: 24.233202 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%