1-[4-chloro-6-(2,6-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 78730
• Molecular Formular: C18H22ClN5O
• Molecular Mass: 359.85318
• Monoisotopic Mass: 359.15128803
• SMILES: n1c(nc(nc1N1CC(C)OC(C1)C)Cl)N1c2c(cccc2)CCC1
• Canonical SMILES: CC1OC(C)CN(C1)c1nc(nc(n1)Cl)N1CCCc2c1cccc2
• InChI: InChI=1S/C18H22ClN5O/c1-12-10-23(11-13(2)25-12)17-20-16(19)21-18(22-17)24-9-5-7-14-6-3-4-8-15(14)24/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3
• InChIKey: QNZIBDMWRHCCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-6-(2,6-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-[4-chloro-6-(2,6-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]-3,4-dihydro-2H-quinoline
• Synonyms: 4-[4-chloro-6-(1,2,3,4-tetrahydroquinolin-1-yl)-1,3,5-triazin-2-yl]-2,6-dimethylmorpholine

Database IDs

• MDL Number: MFCD00115630
• PubChem SID: 162043493
• PubChem CID: 2774189

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.992589
• LogD (pH = 7.4): 4.9926066
• Log P: 4.9926066
• Molar Refractivity: 101.5464 cm^3
• Polarizability: 37.273094 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true