N-(2,4-dimethylphenyl)-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

C55H56N8O2 — CID 123709043

IUPACN-(2,4-dimethylphenyl)-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
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccc(C)cc3C)n2)c1
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;1-18-7-5-9-22(14-18)16-25-29-26(17-23-10-6-8-19(2)15-23)31-27(30-25)28-24-12-11-20(3)13-21(24)4/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);5-15H,16-17H2,1-4H3,(H,28,29,30,31)
InChIKeyQKYRNKLLWTWCNX-UHFFFAOYSA-N
MW861.11 g/mol
LogP11.62
Rot. Bonds14

About N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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 (PubChem CID 123709043) has the molecular formula C55H56N8O2 and a molecular weight of 861.11 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-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.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-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
PubChem CID123709043
Molecular FormulaC55H56N8O2
Molecular Weight861.11 g/mol
Exact Mass860.45
IUPAC NameN-(2,4-dimethylphenyl)-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
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccc(C)cc3C)n2)c1
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;1-18-7-5-9-22(14-18)16-25-29-26(17-23-10-6-8-19(2)15-23)31-27(30-25)28-24-12-11-20(3)13-21(24)4/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);5-15H,16-17H2,1-4H3,(H,28,29,30,31)
InChIKeyQKYRNKLLWTWCNX-UHFFFAOYSA-N
XLogP11.62
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.11
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(2,4-dimethylphenyl)-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 with MolForge

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Related Compounds

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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 N-(2,4-dimethylphenyl)-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?
The IUPAC name of N-(2,4-dimethylphenyl)-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 (CID 123709043) is N-(2,4-dimethylphenyl)-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.
What is the SMILES notation for N-(2,4-dimethylphenyl)-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?
The canonical SMILES for N-(2,4-dimethylphenyl)-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 is CCOC(=O)c1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccc(C)cc3C)n2)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-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?
The InChIKey is QKYRNKLLWTWCNX-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;1-18-7-5-9-22(14-18)16-25-29-26(17-23-10-6-8-19(2)15-23)31-27(30-25)28-24-12-11-20(3)13-21(24)4/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);5-15H,16-17H2,1-4H3,(H,28,29,30,31).
What are the key properties of N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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 has a molecular weight of 861.11 g/mol, XLogP of 11.62, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-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 is sourced from PubChem (CID 123709043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).