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

C27H26N4O2 — CID 58090744

IUPACethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccccc3)nc(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C27H26N4O2/c1-3-33-26(32)22-12-14-23(15-13-22)28-27-30-24(17-20-9-5-4-6-10-20)29-25(31-27)18-21-11-7-8-19(2)16-21/h4-16H,3,17-18H2,1-2H3,(H,28,29,30,31)
InChIKeyCEIKMVGJSJTRFA-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.28
Rot. Bonds8

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

ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58090744) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58090744
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Nameethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccccc3)nc(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C27H26N4O2/c1-3-33-26(32)22-12-14-23(15-13-22)28-27-30-24(17-20-9-5-4-6-10-20)29-25(31-27)18-21-11-7-8-19(2)16-21/h4-16H,3,17-18H2,1-2H3,(H,28,29,30,31)
InChIKeyCEIKMVGJSJTRFA-UHFFFAOYSA-N
XLogP5.28
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-benzyl-6-[(3-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-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
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-(5-Benzyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 27351067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (CID 58090744) is ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Cc3ccccc3)nc(Cc3cccc(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is CEIKMVGJSJTRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-33-26(32)22-12-14-23(15-13-22)28-27-30-24(17-20-9-5-4-6-10-20)29-25(31-27)18-21-11-7-8-19(2)16-21/h4-16H,3,17-18H2,1-2H3,(H,28,29,30,31).
What are the key properties of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 438.53 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58090744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).