4-chloro-5,6-dimethyl-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 270372
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: n1c(nc(c(c1Cl)C)C)c1ccncc1
• Canonical SMILES: Cc1nc(nc(c1C)Cl)c1ccncc1
• InChI: InChI=1S/C11H10ClN3/c1-7-8(2)14-11(15-10(7)12)9-3-5-13-6-4-9/h3-6H,1-2H3
• InChIKey: SVJUNAJRFDNUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6-dimethyl-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-5,6-dimethyl-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-chloro-5,6-dimethyl-2-(pyridin-4-yl)pyrimidine

Database IDs

• MDL Number: MFCD12775386
• PubChem SID: 164326282
• PubChem CID: 10922018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7195063
• LogD (pH = 7.4): 2.722381
• Log P: 2.7224178
• Molar Refractivity: 71.4753 cm^3
• Polarizability: 23.375795 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%