ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate

C28H27N5O5 — CID 11961745

IUPACethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C28H27N5O5/c1-4-37-25(34)19-6-12-21(13-7-19)29-27-31-24(18-10-16-23(36-3)17-11-18)32-28(33-27)30-22-14-8-20(9-15-22)26(35)38-5-2/h6-17H,4-5H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyLWVNJGRXCQKMIG-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.39
Rot. Bonds10

About ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 11961745) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID11961745
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Nameethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C28H27N5O5/c1-4-37-25(34)19-6-12-21(13-7-19)29-27-31-24(18-10-16-23(36-3)17-11-18)32-28(33-27)30-22-14-8-20(9-15-22)26(35)38-5-2/h6-17H,4-5H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyLWVNJGRXCQKMIG-UHFFFAOYSA-N
XLogP5.39
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (CID 11961745) is ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is LWVNJGRXCQKMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-4-37-25(34)19-6-12-21(13-7-19)29-27-31-24(18-10-16-23(36-3)17-11-18)32-28(33-27)30-22-14-8-20(9-15-22)26(35)38-5-2/h6-17H,4-5H2,1-3H3,(H2,29,30,31,32,33).
What are the key properties of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 513.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 11961745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).