tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate

C26H35N5O6 — CID 134489367

About tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate (PubChem CID 134489367) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 134489367
• Molecular Formula: C26H35N5O6
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.26
• IUPAC Name: tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCCOCCOCC(=O)N1CCN(c2ccn3c(n2)nc2ccccc23)CC1
• InChI: InChI=1S/C26H35N5O6/c1-26(2,3)37-24(33)19-36-17-15-34-14-16-35-18-23(32)30-12-10-29(11-13-30)22-8-9-31-21-7-5-4-6-20(21)27-25(31)28-22/h4-9H,10-19H2,1-3H3
• InChIKey: VSCXQEPYOYSRTL-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate (CID 134489367) is tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate is CC(C)(C)OC(=O)COCCOCCOCC(=O)N1CCN(c2ccn3c(n2)nc2ccccc23)CC1.

What is the InChIKey of tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate?

The InChIKey is VSCXQEPYOYSRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-26(2,3)37-24(33)19-36-17-15-34-14-16-35-18-23(32)30-12-10-29(11-13-30)22-8-9-31-21-7-5-4-6-20(21)27-25(31)28-22/h4-9H,10-19H2,1-3H3.

What are the key properties of tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 513.60 g/mol, XLogP of 1.92, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 134489367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).