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

C48H50N10O8 — CID 57313597

About 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

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 (PubChem CID 57313597) has the molecular formula C48H50N10O8 and a molecular weight of 894.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 57313597
• Molecular Formula: C48H50N10O8
• Molecular Weight: 894.99 g/mol
• Exact Mass: 894.38
• IUPAC Name: 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
• SMILES: CCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(C3CCC(c4nc(Nc5ccc(C(=O)OCC)cc5)nc(Nc5ccc(C(=O)OCC)cc5)n4)CC3)n2)cc1
• InChI: InChI=1S/C48H50N10O8/c1-5-63-41(59)31-13-21-35(22-14-31)49-45-53-39(54-46(57-45)50-36-23-15-32(16-24-36)42(60)64-6-2)29-9-11-30(12-10-29)40-55-47(51-37-25-17-33(18-26-37)43(61)65-7-3)58-48(56-40)52-38-27-19-34(20-28-38)44(62)66-8-4/h13-30H,5-12H2,1-4H3,(H2,49,50,53,54,57)(H2,51,52,55,56,58)
• InChIKey: RGQBMRCQXARIAS-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 230.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.99
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(C3CCC(c4nc(Nc5ccc(C(=O)OCC)cc5)nc(Nc5ccc(C(=O)OCC)cc5)n4)CC3)n2)cc1.

What is the InChIKey of 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?

The InChIKey is RGQBMRCQXARIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N10O8/c1-5-63-41(59)31-13-21-35(22-14-31)49-45-53-39(54-46(57-45)50-36-23-15-32(16-24-36)42(60)64-6-2)29-9-11-30(12-10-29)40-55-47(51-37-25-17-33(18-26-37)43(61)65-7-3)58-48(56-40)52-38-27-19-34(20-28-38)44(62)66-8-4/h13-30H,5-12H2,1-4H3,(H2,49,50,53,54,57)(H2,51,52,55,56,58).

What are the key properties of 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?

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 has a molecular weight of 894.99 g/mol, XLogP of 9.18, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 57313597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).