4-chloro-6-(methoxymethyl)-2-(3-methylphenyl)pyrimidine

• ChemBase ID: 85360
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: n1c(nc(cc1Cl)COC)c1cccc(c1)C
• Canonical SMILES: COCc1cc(Cl)nc(n1)c1cccc(c1)C
• InChI: InChI=1S/C13H13ClN2O/c1-9-4-3-5-10(6-9)13-15-11(8-17-2)7-12(14)16-13/h3-7H,8H2,1-2H3
• InChIKey: OWBBPBAWAUMHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(methoxymethyl)-2-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(methoxymethyl)-2-(3-methylphenyl)pyrimidine
• Synonyms: 4-chloro-6-(methoxymethyl)-2-(3-methylphenyl)pyrimidine; 4-chloro-6-(methoxymethyl)-2-m-tolylpyrimidine

Database IDs

• CAS Number: 438249-83-3
• MDL Number: MFCD00220792
• PubChem SID: 162072476
• PubChem CID: 2795316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7266119
• LogD (pH = 7.4): 3.7266152
• Log P: 3.7266152
• Molar Refractivity: 80.0856 cm^3
• Polarizability: 26.880436 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%