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

C39H42N10O6 — CID 54305613

About 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

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 (PubChem CID 54305613) has the molecular formula C39H42N10O6 and a molecular weight of 746.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54305613
• Molecular Formula: C39H42N10O6
• Molecular Weight: 746.83 g/mol
• Exact Mass: 746.33
• IUPAC Name: 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
• SMILES: CCOC(=O)c1ccc(Nc2nc(N)nc(C3CCC(c4nc(Nc5ccc(C(=O)OCC)cc5)nc(Nc5ccc(C(=O)OCC)cc5)n4)CC3)n2)cc1
• InChI: InChI=1S/C39H42N10O6/c1-4-53-33(50)25-11-17-28(18-12-25)41-37-45-31(44-36(40)48-37)23-7-9-24(10-8-23)32-46-38(42-29-19-13-26(14-20-29)34(51)54-5-2)49-39(47-32)43-30-21-15-27(16-22-30)35(52)55-6-3/h11-24H,4-10H2,1-3H3,(H3,40,41,44,45,48)(H2,42,43,46,47,49)
• InChIKey: SHGPJBORIAMXJM-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 218.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.83
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-amino-6-(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-amino-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 54305613) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1ccc(Nc2nc(N)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-amino-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is SHGPJBORIAMXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N10O6/c1-4-53-33(50)25-11-17-28(18-12-25)41-37-45-31(44-36(40)48-37)23-7-9-24(10-8-23)32-46-38(42-29-19-13-26(14-20-29)34(51)54-5-2)49-39(47-32)43-30-21-15-27(16-22-30)35(52)55-6-3/h11-24H,4-10H2,1-3H3,(H3,40,41,44,45,48)(H2,42,43,46,47,49).

What are the key properties of 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?

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 has a molecular weight of 746.83 g/mol, XLogP of 6.84, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54305613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).