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

C58H58N8O6 — CID 123694001

IUPACcarbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2nc(Cc3ccc(CC)cc3)nc(Nc3cccc(C)c3)n2)cc1.CCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(C)cc3)n2)cc1.O=C=O
InChIInChI=1S/C29H30N4O2.C28H28N4O2.CO2/c1-4-21-9-11-22(12-10-21)18-26-31-27(19-23-13-15-24(16-14-23)28(34)35-5-2)33-29(32-26)30-25-8-6-7-20(3)17-25;1-4-34-27(33)23-13-15-24(16-14-23)29-28-31-25(17-21-9-5-19(2)6-10-21)30-26(32-28)18-22-11-7-20(3)8-12-22;2-1-3/h6-17H,4-5,18-19H2,1-3H3,(H,30,31,32,33);5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);
InChIKeyWOHIZQFBOPYBMA-UHFFFAOYSA-N
MW963.15 g/mol
LogP10.85
Rot. Bonds17

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

carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 123694001) has the molecular formula C58H58N8O6 and a molecular weight of 963.15 g/mol. Its IUPAC name is carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
PubChem CID123694001
Molecular FormulaC58H58N8O6
Molecular Weight963.15 g/mol
Exact Mass962.45
IUPAC Namecarbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2nc(Cc3ccc(CC)cc3)nc(Nc3cccc(C)c3)n2)cc1.CCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(C)cc3)n2)cc1.O=C=O
InChIInChI=1S/C29H30N4O2.C28H28N4O2.CO2/c1-4-21-9-11-22(12-10-21)18-26-31-27(19-23-13-15-24(16-14-23)28(34)35-5-2)33-29(32-26)30-25-8-6-7-20(3)17-25;1-4-34-27(33)23-13-15-24(16-14-23)29-28-31-25(17-21-9-5-19(2)6-10-21)30-26(32-28)18-22-11-7-20(3)8-12-22;2-1-3/h6-17H,4-5,18-19H2,1-3H3,(H,30,31,32,33);5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);
InChIKeyWOHIZQFBOPYBMA-UHFFFAOYSA-N
XLogP10.85
TPSA188.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.15
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Related Compounds

Ethylhexyl triazone
CID 159201
Iscotrizinol
CID 9810816
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
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
benzyl N-[5-[2-aminoethyl-(2,2,2-trifluoroacetyl)amino]pentyl]carbamate;benzyl N-(5-aminopentyl)carbamate;tert-butyl 4-[[4-[2-[acetyl-(7-oxo-7-phenylmethoxyheptyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate;tert-butyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl 4-oxobutanoate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)pentyl-(2,2,2-trifluoroacetyl)amino]butanoate
CID 160157291
Ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 13403597
2-Methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 10147085
Ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 13403594
(5-Methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 15847281

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?
The IUPAC name of carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate (CID 123694001) is carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate.
What is the SMILES notation for carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?
The canonical SMILES for carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate is CCOC(=O)c1ccc(Cc2nc(Cc3ccc(CC)cc3)nc(Nc3cccc(C)c3)n2)cc1.CCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(C)cc3)n2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?
The InChIKey is WOHIZQFBOPYBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2.C28H28N4O2.CO2/c1-4-21-9-11-22(12-10-21)18-26-31-27(19-23-13-15-24(16-14-23)28(34)35-5-2)33-29(32-26)30-25-8-6-7-20(3)17-25;1-4-34-27(33)23-13-15-24(16-14-23)29-28-31-25(17-21-9-5-19(2)6-10-21)30-26(32-28)18-22-11-7-20(3)8-12-22;2-1-3/h6-17H,4-5,18-19H2,1-3H3,(H,30,31,32,33);5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);.
What are the key properties of carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?
carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 963.15 g/mol, XLogP of 10.85, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 123694001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).