4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide

C28H31ClN4O4 — CID 118631538

About 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide

4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide (PubChem CID 118631538) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• PubChem CID: 118631538
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• SMILES: CCCCCn1c(-c2ccc(C(=O)NCCOCCO)cc2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C28H31ClN4O4/c1-2-3-4-14-32-25(21-5-7-22(8-6-21)27(36)30-13-16-37-17-15-34)18-26(35)33-19-24(31-28(32)33)20-9-11-23(29)12-10-20/h5-12,18-19,34H,2-4,13-17H2,1H3,(H,30,36)
• InChIKey: UJQHSVIBZDIQPH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The IUPAC name of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide (CID 118631538) is 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

What is the SMILES notation for 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The canonical SMILES for 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide is CCCCCn1c(-c2ccc(C(=O)NCCOCCO)cc2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.

What is the InChIKey of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The InChIKey is UJQHSVIBZDIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-2-3-4-14-32-25(21-5-7-22(8-6-21)27(36)30-13-16-37-17-15-34)18-26(35)33-19-24(31-28(32)33)20-9-11-23(29)12-10-20/h5-12,18-19,34H,2-4,13-17H2,1H3,(H,30,36).

What are the key properties of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide has a molecular weight of 523.03 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide is sourced from PubChem (CID 118631538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).