2-chloro-4-(2,4-dimethylphenoxy)-6-methoxy-1,3,5-triazine

• ChemBase ID: 79002
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: n1c(nc(nc1Oc1ccc(cc1C)C)OC)Cl
• Canonical SMILES: COc1nc(nc(n1)Cl)Oc1ccc(cc1C)C
• InChI: InChI=1S/C12H12ClN3O2/c1-7-4-5-9(8(2)6-7)18-12-15-10(13)14-11(16-12)17-3/h4-6H,1-3H3
• InChIKey: GENPKWVJTABIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2,4-dimethylphenoxy)-6-methoxy-1,3,5-triazine
• IUPAC Traditional name: 2-chloro-4-(2,4-dimethylphenoxy)-6-methoxy-1,3,5-triazine
• Synonyms: 2-chloro-4-(2,4-dimethylphenoxy)-6-methoxy-1,3,5-triazine

Database IDs

• MDL Number: MFCD00117424
• PubChem SID: 162043765
• PubChem CID: 2774552

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.491313
• LogD (pH = 7.4): 4.491313
• Log P: 4.491313
• Molar Refractivity: 70.6986 cm^3
• Polarizability: 26.100351 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true