1-(dichloro-1,3,5-triazin-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 78716
• Molecular Formular: C13H12Cl2N4O
• Molecular Mass: 311.16658
• Monoisotopic Mass: 310.03881638
• SMILES: n1c(nc(nc1Cl)Cl)N1c2ccc(cc2CCC1)OC
• Canonical SMILES: COc1ccc2c(c1)CCCN2c1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C13H12Cl2N4O/c1-20-9-4-5-10-8(7-9)3-2-6-19(10)13-17-11(14)16-12(15)18-13/h4-5,7H,2-3,6H2,1H3
• InChIKey: OTJHFJPQHPWROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloro-1,3,5-triazin-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-(dichloro-1,3,5-triazin-2-yl)-6-methoxy-3,4-dihydro-2H-quinoline
• Synonyms: 1-(4,6-dichloro-1,3,5-triazin-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD01565944
• PubChem SID: 162043479
• PubChem CID: 2774170

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3420067
• LogD (pH = 7.4): 4.3420067
• Log P: 4.3420067
• Molar Refractivity: 81.2215 cm^3
• Polarizability: 29.708952 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true