4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C26H26F3N5O3 — CID 67283672

IUPAC4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESC=CCOc1ccc(C2(Nc3nc(Nc4cccc(OCC=C)c4)nc(OCC(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C26H26F3N5O3/c1-3-14-35-20-10-8-18(9-11-20)25(12-13-25)34-23-31-22(32-24(33-23)37-17-26(27,28)29)30-19-6-5-7-21(16-19)36-15-4-2/h3-11,16H,1-2,12-15,17H2,(H2,30,31,32,33,34)
InChIKeyKQAXKHLCGFRSRS-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.79
Rot. Bonds13

About 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 67283672) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID67283672
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESC=CCOc1ccc(C2(Nc3nc(Nc4cccc(OCC=C)c4)nc(OCC(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C26H26F3N5O3/c1-3-14-35-20-10-8-18(9-11-20)25(12-13-25)34-23-31-22(32-24(33-23)37-17-26(27,28)29)30-19-6-5-7-21(16-19)36-15-4-2/h3-11,16H,1-2,12-15,17H2,(H2,30,31,32,33,34)
InChIKeyKQAXKHLCGFRSRS-UHFFFAOYSA-N
XLogP5.79
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 67283672) is 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is C=CCOc1ccc(C2(Nc3nc(Nc4cccc(OCC=C)c4)nc(OCC(F)(F)F)n3)CC2)cc1.
What is the InChIKey of 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is KQAXKHLCGFRSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-3-14-35-20-10-8-18(9-11-20)25(12-13-25)34-23-31-22(32-24(33-23)37-17-26(27,28)29)30-19-6-5-7-21(16-19)36-15-4-2/h3-11,16H,1-2,12-15,17H2,(H2,30,31,32,33,34).
What are the key properties of 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 513.52 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-prop-2-enoxyphenyl)-2-N-[1-(4-prop-2-enoxyphenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67283672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).