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

C27H26N4O3 — CID 59818937

IUPACethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccc(CC)cc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H26N4O3/c1-4-18-6-8-19(9-7-18)24-29-25(20-12-16-23(33-3)17-13-20)31-27(30-24)28-22-14-10-21(11-15-22)26(32)34-5-2/h6-17H,4-5H2,1-3H3,(H,28,29,30,31)
InChIKeyJSXWANARVQMHCO-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.70
Rot. Bonds8

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

ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 59818937) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID59818937
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Nameethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccc(CC)cc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H26N4O3/c1-4-18-6-8-19(9-7-18)24-29-25(20-12-16-23(33-3)17-13-20)31-27(30-24)28-22-14-10-21(11-15-22)26(32)34-5-2/h6-17H,4-5H2,1-3H3,(H,28,29,30,31)
InChIKeyJSXWANARVQMHCO-UHFFFAOYSA-N
XLogP5.70
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (CID 59818937) is ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(-c3ccc(CC)cc3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is JSXWANARVQMHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-4-18-6-8-19(9-7-18)24-29-25(20-12-16-23(33-3)17-13-20)31-27(30-24)28-22-14-10-21(11-15-22)26(32)34-5-2/h6-17H,4-5H2,1-3H3,(H,28,29,30,31).
What are the key properties of ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 454.53 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 59818937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).