6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C20H20F3N5O2 — CID 58039321

IUPAC6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NCc2cccc(OC)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H20F3N5O2/c1-3-30-19-27-17(24-12-13-6-4-9-16(10-13)29-2)26-18(28-19)25-15-8-5-7-14(11-15)20(21,22)23/h4-11H,3,12H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyPAIZQBDTQYGHPN-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.65
Rot. Bonds8

About 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039321) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039321
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NCc2cccc(OC)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H20F3N5O2/c1-3-30-19-27-17(24-12-13-6-4-9-16(10-13)29-2)26-18(28-19)25-15-8-5-7-14(11-15)20(21,22)23/h4-11H,3,12H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyPAIZQBDTQYGHPN-UHFFFAOYSA-N
XLogP4.65
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58039321) is 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is CCOc1nc(NCc2cccc(OC)c2)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PAIZQBDTQYGHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-3-30-19-27-17(24-12-13-6-4-9-16(10-13)29-2)26-18(28-19)25-15-8-5-7-14(11-15)20(21,22)23/h4-11H,3,12H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 419.41 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-N-[(3-methoxyphenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).