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

C28H28N6O4 — CID 59133254

IUPACethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(OC(=O)CC)cc3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C28H28N6O4/c1-4-24(35)38-23-15-13-21(14-16-23)30-27-32-26(29-20-11-9-19(10-12-20)25(36)37-5-2)33-28(34-27)31-22-8-6-7-18(3)17-22/h6-17H,4-5H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyXGLQWVOKUWWYJR-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.90
Rot. Bonds10

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

ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 59133254) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID59133254
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Nameethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(OC(=O)CC)cc3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C28H28N6O4/c1-4-24(35)38-23-15-13-21(14-16-23)30-27-32-26(29-20-11-9-19(10-12-20)25(36)37-5-2)33-28(34-27)31-22-8-6-7-18(3)17-22/h6-17H,4-5H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyXGLQWVOKUWWYJR-UHFFFAOYSA-N
XLogP5.90
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 ≤ 55.90
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-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 59133254) is ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(OC(=O)CC)cc3)nc(Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is XGLQWVOKUWWYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-4-24(35)38-23-15-13-21(14-16-23)30-27-32-26(29-20-11-9-19(10-12-20)25(36)37-5-2)33-28(34-27)31-22-8-6-7-18(3)17-22/h6-17H,4-5H2,1-3H3,(H3,29,30,31,32,33,34).
What are the key properties of ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 512.57 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-methylanilino)-6-(4-propanoyloxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 59133254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).