ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate

C25H29ClFN5O4 — CID 142692680

IUPACethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN(C)c2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1)OCC
InChIInChI=1S/C25H29ClFN5O4/c1-4-34-21(22(33)35-5-2)16-17-6-12-20(13-7-17)36-15-14-32(3)25-30-23(26)29-24(31-25)28-19-10-8-18(27)9-11-19/h6-13,21H,4-5,14-16H2,1-3H3,(H,28,29,30,31)
InChIKeyRYXHSKPMYJLMLI-UHFFFAOYSA-N
MW517.99 g/mol
LogP4.43
Rot. Bonds13

About ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 142692680) has the molecular formula C25H29ClFN5O4 and a molecular weight of 517.99 g/mol. Its IUPAC name is ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID142692680
Molecular FormulaC25H29ClFN5O4
Molecular Weight517.99 g/mol
Exact Mass517.19
IUPAC Nameethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN(C)c2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1)OCC
InChIInChI=1S/C25H29ClFN5O4/c1-4-34-21(22(33)35-5-2)16-17-6-12-20(13-7-17)36-15-14-32(3)25-30-23(26)29-24(31-25)28-19-10-8-18(27)9-11-19/h6-13,21H,4-5,14-16H2,1-3H3,(H,28,29,30,31)
InChIKeyRYXHSKPMYJLMLI-UHFFFAOYSA-N
XLogP4.43
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate with MolForge

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Related Compounds

ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate
CID 142692701
ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
CID 142692733
2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177582
2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 142692722
ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22232901
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142692753
ethyl 2-ethoxy-3-[4-[2-[4-[methyl(2-methylpropanoyl)amino]phenyl]ethoxy]phenyl]propanoate
CID 54418983
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230079
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230307

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate (CID 142692680) is ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OCCN(C)c2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1)OCC.
What is the InChIKey of ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is RYXHSKPMYJLMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O4/c1-4-34-21(22(33)35-5-2)16-17-6-12-20(13-7-17)36-15-14-32(3)25-30-23(26)29-24(31-25)28-19-10-8-18(27)9-11-19/h6-13,21H,4-5,14-16H2,1-3H3,(H,28,29,30,31).
What are the key properties of ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate?
ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 517.99 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 142692680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).