6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol

C21H31F3N6O — CID 23787462

IUPAC6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol
SMILESCCCCNc1nc(NCCCCCCO)nc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H31F3N6O/c1-2-3-11-25-18-28-19(26-12-6-4-5-7-13-31)30-20(29-18)27-15-16-9-8-10-17(14-16)21(22,23)24/h8-10,14,31H,2-7,11-13,15H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyGYEJCUYDIOHKOV-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.68
Rot. Bonds14

About 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol

6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol (PubChem CID 23787462) has the molecular formula C21H31F3N6O and a molecular weight of 440.51 g/mol. Its IUPAC name is 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol
PubChem CID23787462
Molecular FormulaC21H31F3N6O
Molecular Weight440.51 g/mol
Exact Mass440.25
IUPAC Name6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol
SMILESCCCCNc1nc(NCCCCCCO)nc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H31F3N6O/c1-2-3-11-25-18-28-19(26-12-6-4-5-7-13-31)30-20(29-18)27-15-16-9-8-10-17(14-16)21(22,23)24/h8-10,14,31H,2-7,11-13,15H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyGYEJCUYDIOHKOV-UHFFFAOYSA-N
XLogP4.68
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol with MolForge

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Related Compounds

5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
CID 11093629
2-[[4-phenoxy-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]ethanol
CID 23845005
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
5-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]pentan-1-ol
CID 107324249
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol
CID 139959885
5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 12010696
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
6-ethyl-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 103867430
2-N-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80771252

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol?
The IUPAC name of 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol (CID 23787462) is 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol.
What is the SMILES notation for 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol?
The canonical SMILES for 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol is CCCCNc1nc(NCCCCCCO)nc(NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol?
The InChIKey is GYEJCUYDIOHKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N6O/c1-2-3-11-25-18-28-19(26-12-6-4-5-7-13-31)30-20(29-18)27-15-16-9-8-10-17(14-16)21(22,23)24/h8-10,14,31H,2-7,11-13,15H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol?
6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol has a molecular weight of 440.51 g/mol, XLogP of 4.68, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(butylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]hexan-1-ol is sourced from PubChem (CID 23787462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).