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

C24H29F3N6O3 — CID 117086777

IUPAC2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C24H29F3N6O3/c1-6-33(7-2)23-31-21(28-14-15-9-8-10-16(11-15)24(25,26)27)30-22(32-23)29-17-12-18(34-3)20(36-5)19(13-17)35-4/h8-13H,6-7,14H2,1-5H3,(H2,28,29,30,31,32)
InChIKeyPNWAJTRTMYZXKY-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.12
Rot. Bonds11

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

2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 117086777) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID117086777
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C24H29F3N6O3/c1-6-33(7-2)23-31-21(28-14-15-9-8-10-16(11-15)24(25,26)27)30-22(32-23)29-17-12-18(34-3)20(36-5)19(13-17)35-4/h8-13H,6-7,14H2,1-5H3,(H2,28,29,30,31,32)
InChIKeyPNWAJTRTMYZXKY-UHFFFAOYSA-N
XLogP5.12
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 117086777) is 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PNWAJTRTMYZXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-6-33(7-2)23-31-21(28-14-15-9-8-10-16(11-15)24(25,26)27)30-22(32-23)29-17-12-18(34-3)20(36-5)19(13-17)35-4/h8-13H,6-7,14H2,1-5H3,(H2,28,29,30,31,32).
What are the key properties of 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 506.53 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 117086777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).