ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine

C55H56N8O2 — CID 123573578

IUPACethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.CCc1ccccc1Nc1nc(Cc2cccc(C)c2)nc(Cc2cccc(C)c2)n1
InChIInChI=1S/C28H28N4O2.C27H28N4/c1-4-34-27(33)23-11-13-24(14-12-23)29-28-31-25(17-21-9-5-7-19(2)15-21)30-26(32-28)18-22-10-6-8-20(3)16-22;1-4-23-13-5-6-14-24(23)28-27-30-25(17-21-11-7-9-19(2)15-21)29-26(31-27)18-22-12-8-10-20(3)16-22/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);5-16H,4,17-18H2,1-3H3,(H,28,29,30,31)
InChIKeyZYDSCEYBEAXVNW-UHFFFAOYSA-N
MW861.11 g/mol
LogP11.57
Rot. Bonds15

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

ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine (PubChem CID 123573578) has the molecular formula C55H56N8O2 and a molecular weight of 861.11 g/mol. Its IUPAC name is ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Nameethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
PubChem CID123573578
Molecular FormulaC55H56N8O2
Molecular Weight861.11 g/mol
Exact Mass860.45
IUPAC Nameethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.CCc1ccccc1Nc1nc(Cc2cccc(C)c2)nc(Cc2cccc(C)c2)n1
InChIInChI=1S/C28H28N4O2.C27H28N4/c1-4-34-27(33)23-11-13-24(14-12-23)29-28-31-25(17-21-9-5-7-19(2)15-21)30-26(32-28)18-22-10-6-8-20(3)16-22;1-4-23-13-5-6-14-24(23)28-27-30-25(17-21-11-7-9-19(2)15-21)29-26(31-27)18-22-12-8-10-20(3)16-22/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);5-16H,4,17-18H2,1-3H3,(H,28,29,30,31)
InChIKeyZYDSCEYBEAXVNW-UHFFFAOYSA-N
XLogP11.57
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.11
LogP ≤ 511.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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Ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate
CID 4796444
2,4,6-Tris[p-(ethylhexyl-oxycarbonyl)anilino]-1,3,5-triazin
CID 17840676
4-(4,6-Bis(4-((2-ethylhexyloxy)carbonyl)phenylamino)-1,3,5-triazin-2-ylamino)benzoic acid
CID 89869749
942Kxb7zer
CID 134214855
T67YY12Wbc
CID 134217399
4,6-bis[(3-methylphenyl)methyl]-N-(4-propan-2-ylphenyl)-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine;ethyl 2-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-fluorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine;N-(4-fluorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 158479511
4,6-bis[(3-methylphenyl)methyl]-N-(4-propan-2-ylphenyl)-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine;N-(3,5-dimethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 2-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(4-fluorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 159847179
4,6-bis[(3-methylphenyl)methyl]-N-(4-propan-2-ylphenyl)-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine;ethyl 2-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(4-fluorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 161391514
Ethyl 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzoate
CID 1716402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine?
The IUPAC name of ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine (CID 123573578) is ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine is CCOC(=O)c1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.CCc1ccccc1Nc1nc(Cc2cccc(C)c2)nc(Cc2cccc(C)c2)n1.
What is the InChIKey of ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine?
The InChIKey is ZYDSCEYBEAXVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2.C27H28N4/c1-4-34-27(33)23-11-13-24(14-12-23)29-28-31-25(17-21-9-5-7-19(2)15-21)30-26(32-28)18-22-10-6-8-20(3)16-22;1-4-23-13-5-6-14-24(23)28-27-30-25(17-21-11-7-9-19(2)15-21)29-26(31-27)18-22-12-8-10-20(3)16-22/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);5-16H,4,17-18H2,1-3H3,(H,28,29,30,31).
What are the key properties of ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine?
ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine has a molecular weight of 861.11 g/mol, XLogP of 11.57, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123573578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).