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

C53H51ClN8O2 — CID 123417130

IUPACN-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3cccc(C)c3)n2)cc1.Cc1ccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C28H28N4O2.C25H23ClN4/c1-4-34-27(33)23-12-14-24(15-13-23)29-28-31-25(17-21-10-8-19(2)9-11-21)30-26(32-28)18-22-7-5-6-20(3)16-22;1-17-10-12-19(13-11-17)15-23-28-24(16-20-7-5-6-18(2)14-20)30-25(29-23)27-22-9-4-3-8-21(22)26/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);3-14H,15-16H2,1-2H3,(H,27,28,29,30)
InChIKeySYKRRMXBVXUGIG-UHFFFAOYSA-N
MW867.50 g/mol
LogP11.66
Rot. Bonds14

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

N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 123417130) has the molecular formula C53H51ClN8O2 and a molecular weight of 867.50 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID123417130
Molecular FormulaC53H51ClN8O2
Molecular Weight867.50 g/mol
Exact Mass866.38
IUPAC NameN-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3cccc(C)c3)n2)cc1.Cc1ccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C28H28N4O2.C25H23ClN4/c1-4-34-27(33)23-12-14-24(15-13-23)29-28-31-25(17-21-10-8-19(2)9-11-21)30-26(32-28)18-22-7-5-6-20(3)16-22;1-17-10-12-19(13-11-17)15-23-28-24(16-20-7-5-6-18(2)14-20)30-25(29-23)27-22-9-4-3-8-21(22)26/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);3-14H,15-16H2,1-2H3,(H,27,28,29,30)
InChIKeySYKRRMXBVXUGIG-UHFFFAOYSA-N
XLogP11.66
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.50
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 18926676
Methyl 4-[[4-amino-6-[4-(4,6-diamino-1,3,5-triazin-2-yl)cyclohexyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 53843616
Ethyl 4-[[4-[4-[4-amino-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 54305613
Ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 57011269
ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57023898
Ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
Ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58090707
Ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58090722
Ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58090730
Ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58090744
2-Ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate
CID 58150955
Tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
CID 58150957

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (CID 123417130) is N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3cccc(C)c3)n2)cc1.Cc1ccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is SYKRRMXBVXUGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2.C25H23ClN4/c1-4-34-27(33)23-12-14-24(15-13-23)29-28-31-25(17-21-10-8-19(2)9-11-21)30-26(32-28)18-22-7-5-6-20(3)16-22;1-17-10-12-19(13-11-17)15-23-28-24(16-20-7-5-6-18(2)14-20)30-25(29-23)27-22-9-4-3-8-21(22)26/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);3-14H,15-16H2,1-2H3,(H,27,28,29,30).
What are the key properties of N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 867.50 g/mol, XLogP of 11.66, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 123417130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).