ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate

C28H40N6O6Si2 — CID 149072607

About ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 149072607) has the molecular formula C28H40N6O6Si2 and a molecular weight of 612.84 g/mol. Its IUPAC name is ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 149072607
• Molecular Formula: C28H40N6O6Si2
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.25
• IUPAC Name: ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(Nc2nc(NCCC[Si](C)(O)O[Si](C)(C)C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1
• InChI: InChI=1S/C28H40N6O6Si2/c1-7-38-24(35)20-10-14-22(15-11-20)30-27-32-26(29-18-9-19-42(6,37)40-41(3,4)5)33-28(34-27)31-23-16-12-21(13-17-23)25(36)39-8-2/h10-17,37H,7-9,18-19H2,1-6H3,(H3,29,30,31,32,33,34)
• InChIKey: QOHCPUKKFSTZRZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 156.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.84
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate (CID 149072607) is ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(NCCC[Si](C)(O)O[Si](C)(C)C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1.

What is the InChIKey of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is QOHCPUKKFSTZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O6Si2/c1-7-38-24(35)20-10-14-22(15-11-20)30-27-32-26(29-18-9-19-42(6,37)40-41(3,4)5)33-28(34-27)31-23-16-12-21(13-17-23)25(36)39-8-2/h10-17,37H,7-9,18-19H2,1-6H3,(H3,29,30,31,32,33,34).

What are the key properties of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate?

ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 612.84 g/mol, XLogP of 5.43, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[3-(hydroxy-methyl-trimethylsilyloxysilyl)propylamino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 149072607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).