2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

C23H27F3N6O — CID 117092076

IUPAC2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCCc2ccc(OC)cc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H27F3N6O/c1-4-32(5-2)22-30-20(27-15-14-16-6-12-19(33-3)13-7-16)29-21(31-22)28-18-10-8-17(9-11-18)23(24,25)26/h6-13H,4-5,14-15H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyVBAWNJBAMQMVIS-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.14
Rot. Bonds10

About 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 117092076) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID117092076
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCCc2ccc(OC)cc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H27F3N6O/c1-4-32(5-2)22-30-20(27-15-14-16-6-12-19(33-3)13-7-16)29-21(31-22)28-18-10-8-17(9-11-18)23(24,25)26/h6-13H,4-5,14-15H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyVBAWNJBAMQMVIS-UHFFFAOYSA-N
XLogP5.14
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 117092076) is 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NCCc2ccc(OC)cc2)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VBAWNJBAMQMVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O/c1-4-32(5-2)22-30-20(27-15-14-16-6-12-19(33-3)13-7-16)29-21(31-22)28-18-10-8-17(9-11-18)23(24,25)26/h6-13H,4-5,14-15H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 460.50 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 117092076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).