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

C26H24N4O2 — CID 58090757

IUPACethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(Cc2ccccc2)nc(Cc2ccccc2)n1
InChIInChI=1S/C26H24N4O2/c1-2-32-25(31)21-15-9-10-16-22(21)27-26-29-23(17-19-11-5-3-6-12-19)28-24(30-26)18-20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3,(H,27,28,29,30)
InChIKeyKCNFCFNWSSAVGI-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.97
Rot. Bonds8

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

ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate (PubChem CID 58090757) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate
PubChem CID58090757
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Nameethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(Cc2ccccc2)nc(Cc2ccccc2)n1
InChIInChI=1S/C26H24N4O2/c1-2-32-25(31)21-15-9-10-16-22(21)27-26-29-23(17-19-11-5-3-6-12-19)28-24(30-26)18-20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3,(H,27,28,29,30)
InChIKeyKCNFCFNWSSAVGI-UHFFFAOYSA-N
XLogP4.97
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dibenzyl-N-(2-chlorophenyl)-1,3,5-triazin-2-amine;4,6-dibenzyl-N-(2,4-dimethylphenyl)-1,3,5-triazin-2-amine;4,6-dibenzyl-N-(2-ethylphenyl)-1,3,5-triazin-2-amine;ethyl 2-[[4-benzyl-6-[[2-(methylperoxymethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 161346778
ethyl 2-(2-aminoanilino)benzoate
CID 131846844
ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112958536
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 44899506
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918054
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate?
The IUPAC name of ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate (CID 58090757) is ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(Cc2ccccc2)nc(Cc2ccccc2)n1.
What is the InChIKey of ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate?
The InChIKey is KCNFCFNWSSAVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-32-25(31)21-15-9-10-16-22(21)27-26-29-23(17-19-11-5-3-6-12-19)28-24(30-26)18-20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3,(H,27,28,29,30).
What are the key properties of ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate?
ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate has a molecular weight of 424.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate is sourced from PubChem (CID 58090757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).