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

C28H28N4O2 — CID 58090707

IUPACethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C28H28N4O2/c1-4-34-27(33)23-12-14-24(15-13-23)29-28-31-25(17-21-10-8-19(2)9-11-21)30-26(32-28)18-22-7-5-6-20(3)16-22/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32)
InChIKeyJXFLRWZRTNJDJR-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.59
Rot. Bonds8

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

ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58090707) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58090707
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Nameethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C28H28N4O2/c1-4-34-27(33)23-12-14-24(15-13-23)29-28-31-25(17-21-10-8-19(2)9-11-21)30-26(32-28)18-22-7-5-6-20(3)16-22/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32)
InChIKeyJXFLRWZRTNJDJR-UHFFFAOYSA-N
XLogP5.59
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Related Compounds

Ethylhexyl triazone
CID 159201
Iscotrizinol
CID 9810816
Stk008107
CID 694929
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
CID 7593228
Methyl 4-[({4-[bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}carbamoyl)amino]benzoate
CID 44515696
methyl 4-[[6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]-3-fluoro-2-pyridyl]amino]benzoate
CID 127033947
Methyl 4-{[2-(4-methylphenyl)quinazolin-4-yl]amino}benzoate
CID 1187533
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
Benzoic acid, 4-((2-(3-fluorophenyl)-6-methyl-4-pyrimidinyl)amino)-, ethyl ester
CID 3043888
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate
CID 2545084

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (CID 58090707) is ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3cccc(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is JXFLRWZRTNJDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-4-34-27(33)23-12-14-24(15-13-23)29-28-31-25(17-21-10-8-19(2)9-11-21)30-26(32-28)18-22-7-5-6-20(3)16-22/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32).
What are the key properties of ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 452.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58090707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).