tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate

C32H48N6O5Si2 — CID 123312603

About tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate

tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 123312603) has the molecular formula C32H48N6O5Si2 and a molecular weight of 652.95 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 123312603
• Molecular Formula: C32H48N6O5Si2
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.32
• IUPAC Name: tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: C[SiH](CCCNc1nc(Nc2ccc(C(=O)OC(C)(C)C)cc2)nc(Nc2ccc(C(=O)OC(C)(C)C)cc2)n1)O[Si](C)(C)C
• InChI: InChI=1S/C32H48N6O5Si2/c1-31(2,3)41-26(39)22-12-16-24(17-13-22)34-29-36-28(33-20-11-21-44(7)43-45(8,9)10)37-30(38-29)35-25-18-14-23(15-19-25)27(40)42-32(4,5)6/h12-19,44H,11,20-21H2,1-10H3,(H3,33,34,35,36,37,38)
• InChIKey: JYLXDXVYUPLMPP-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 136.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.95
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate (CID 123312603) is tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate is C[SiH](CCCNc1nc(Nc2ccc(C(=O)OC(C)(C)C)cc2)nc(Nc2ccc(C(=O)OC(C)(C)C)cc2)n1)O[Si](C)(C)C.

What is the InChIKey of tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is JYLXDXVYUPLMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O5Si2/c1-31(2,3)41-26(39)22-12-16-24(17-13-22)34-29-36-28(33-20-11-21-44(7)43-45(8,9)10)37-30(38-29)35-25-18-14-23(15-19-25)27(40)42-32(4,5)6/h12-19,44H,11,20-21H2,1-10H3,(H3,33,34,35,36,37,38).

What are the key properties of tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate?

tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 652.95 g/mol, XLogP of 7.28, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 123312603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).