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

• ChemBase ID: 78728
• Molecular Formular: C16H18ClN5O
• Molecular Mass: 331.80002
• Monoisotopic Mass: 331.1199879
• SMILES: n1c(nc(nc1N1CCOCC1)Cl)N1c2c(cccc2)CCC1
• Canonical SMILES: Clc1nc(nc(n1)N1CCOCC1)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H18ClN5O/c17-14-18-15(21-8-10-23-11-9-21)20-16(19-14)22-7-3-5-12-4-1-2-6-13(12)22/h1-2,4,6H,3,5,7-11H2
• InChIKey: LSVIWXAFIPXZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-[4-chloro-6-(morpholin-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]morpholine

Database IDs

• MDL Number: MFCD00115629
• PubChem SID: 162043491
• PubChem CID: 2774188

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1594386
• LogD (pH = 7.4): 4.1594567
• Log P: 4.1594567
• Molar Refractivity: 92.7088 cm^3
• Polarizability: 33.603695 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant