4-chloro-6-methoxy-2,5-dimethylpyrimidine

• ChemBase ID: 244921
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1c(c(c(nc1C)OC)C)Cl
• Canonical SMILES: COc1nc(C)nc(c1C)Cl
• InChI: InChI=1S/C7H9ClN2O/c1-4-6(8)9-5(2)10-7(4)11-3/h1-3H3
• InChIKey: GSMZFJGIKRCBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxy-2,5-dimethylpyrimidine
• IUPAC Traditional name: 4-chloro-6-methoxy-2,5-dimethylpyrimidine
• Synonyms: 4-chloro-6-methoxy-2,5-dimethylpyrimidine

Database IDs

• MDL Number: MFCD18873554
• PubChem SID: 164300831
• PubChem CID: 63735691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.342332
• LogD (pH = 7.4): 2.3424075
• Log P: 2.3424084
• Molar Refractivity: 45.0307 cm^3
• Polarizability: 16.579704 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%