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

C29H30N6O4 — CID 58609283

IUPACethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(OC(=O)CC)cc3)nc(Nc3ccccc3CC)n2)cc1
InChIInChI=1S/C29H30N6O4/c1-4-19-9-7-8-10-24(19)32-29-34-27(30-21-13-11-20(12-14-21)26(37)38-6-3)33-28(35-29)31-22-15-17-23(18-16-22)39-25(36)5-2/h7-18H,4-6H2,1-3H3,(H3,30,31,32,33,34,35)
InChIKeyWMJIODLWOITEMJ-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.16
Rot. Bonds11

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

ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58609283) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58609283
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Nameethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(OC(=O)CC)cc3)nc(Nc3ccccc3CC)n2)cc1
InChIInChI=1S/C29H30N6O4/c1-4-19-9-7-8-10-24(19)32-29-34-27(30-21-13-11-20(12-14-21)26(37)38-6-3)33-28(35-29)31-22-15-17-23(18-16-22)39-25(36)5-2/h7-18H,4-6H2,1-3H3,(H3,30,31,32,33,34,35)
InChIKeyWMJIODLWOITEMJ-UHFFFAOYSA-N
XLogP6.16
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 58609283) is ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(OC(=O)CC)cc3)nc(Nc3ccccc3CC)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is WMJIODLWOITEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-4-19-9-7-8-10-24(19)32-29-34-27(30-21-13-11-20(12-14-21)26(37)38-6-3)33-28(35-29)31-22-15-17-23(18-16-22)39-25(36)5-2/h7-18H,4-6H2,1-3H3,(H3,30,31,32,33,34,35).
What are the key properties of ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 526.60 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-ethylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58609283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).