4-chloro-2-methyl-6-(pyridin-4-yl)pyrimidine

• ChemBase ID: 241359
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: n1c(cc(nc1C)c1ccncc1)Cl
• Canonical SMILES: Clc1nc(C)nc(c1)c1ccncc1
• InChI: InChI=1S/C10H8ClN3/c1-7-13-9(6-10(11)14-7)8-2-4-12-5-3-8/h2-6H,1H3
• InChIKey: FERCUFFRAPUCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12032909
• PubChem SID: 164297269
• PubChem CID: 20152306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2090702
• LogD (pH = 7.4): 2.2224371
• Log P: 2.222611
• Molar Refractivity: 55.8201 cm^3
• Polarizability: 22.288124 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%