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

C28H28N6O4 — CID 13403594

IUPACethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C28H28N6O4/c1-4-37-24(35)19-9-13-21(14-10-19)29-26-32-27(30-22-15-11-20(12-16-22)25(36)38-5-2)34-28(33-26)31-23-8-6-7-18(3)17-23/h6-17H,4-5H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyXNLZWXTYBKOJOJ-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.76
Rot. Bonds10

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

ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 13403594) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID13403594
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Nameethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C28H28N6O4/c1-4-37-24(35)19-9-13-21(14-10-19)29-26-32-27(30-22-15-11-20(12-16-22)25(36)38-5-2)34-28(33-26)31-23-8-6-7-18(3)17-23/h6-17H,4-5H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyXNLZWXTYBKOJOJ-UHFFFAOYSA-N
XLogP5.76
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 13403594) is ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is XNLZWXTYBKOJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-4-37-24(35)19-9-13-21(14-10-19)29-26-32-27(30-22-15-11-20(12-16-22)25(36)38-5-2)34-28(33-26)31-23-8-6-7-18(3)17-23/h6-17H,4-5H2,1-3H3,(H3,29,30,31,32,33,34).
What are the key properties of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 512.57 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 13403594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).