methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

C35H38N6O6 — CID 19746715

About methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 19746715) has the molecular formula C35H38N6O6 and a molecular weight of 638.73 g/mol. Its IUPAC name is methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 19746715
• Molecular Formula: C35H38N6O6
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.29
• IUPAC Name: methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(Nc3ccc(C(=O)OC4CC(C)CC(C)(C)C4)cc3)n2)cc1
• InChI: InChI=1S/C35H38N6O6/c1-21-18-28(20-35(2,3)19-21)47-31(44)24-10-16-27(17-11-24)38-34-40-32(36-25-12-6-22(7-13-25)29(42)45-4)39-33(41-34)37-26-14-8-23(9-15-26)30(43)46-5/h6-17,21,28H,18-20H2,1-5H3,(H3,36,37,38,39,40,41)
• InChIKey: BMOKFGPAGJYRRQ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 153.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 19746715) is methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(Nc3ccc(C(=O)OC4CC(C)CC(C)(C)C4)cc3)n2)cc1.

What is the InChIKey of methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is BMOKFGPAGJYRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O6/c1-21-18-28(20-35(2,3)19-21)47-31(44)24-10-16-27(17-11-24)38-34-40-32(36-25-12-6-22(7-13-25)29(42)45-4)39-33(41-34)37-26-14-8-23(9-15-26)30(43)46-5/h6-17,21,28H,18-20H2,1-5H3,(H3,36,37,38,39,40,41).

What are the key properties of methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?

methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 638.73 g/mol, XLogP of 7.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 19746715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).