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

C17H13F6N7O — CID 134561926

IUPAC2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCCONc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C17H13F6N7O/c1-2-31-30-15-28-13(10-4-3-5-11(26-10)16(18,19)20)27-14(29-15)25-9-6-7-24-12(8-9)17(21,22)23/h3-8H,2H2,1H3,(H2,24,25,27,28,29,30)
InChIKeyPRTLJYLUVDJKCL-UHFFFAOYSA-N
MW445.33 g/mol
LogP4.47
Rot. Bonds6

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

2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 134561926) has the molecular formula C17H13F6N7O and a molecular weight of 445.33 g/mol. Its IUPAC name is 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID134561926
Molecular FormulaC17H13F6N7O
Molecular Weight445.33 g/mol
Exact Mass445.11
IUPAC Name2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCCONc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C17H13F6N7O/c1-2-31-30-15-28-13(10-4-3-5-11(26-10)16(18,19)20)27-14(29-15)25-9-6-7-24-12(8-9)17(21,22)23/h3-8H,2H2,1H3,(H2,24,25,27,28,29,30)
InChIKeyPRTLJYLUVDJKCL-UHFFFAOYSA-N
XLogP4.47
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 134561926) is 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is CCONc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PRTLJYLUVDJKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N7O/c1-2-31-30-15-28-13(10-4-3-5-11(26-10)16(18,19)20)27-14(29-15)25-9-6-7-24-12(8-9)17(21,22)23/h3-8H,2H2,1H3,(H2,24,25,27,28,29,30).
What are the key properties of 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 445.33 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134561926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).