ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate

C27H34ClN3O4 — CID 144837667

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

ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate (PubChem CID 144837667) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate
• PubChem CID: 144837667
• Molecular Formula: C27H34ClN3O4
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.22
• IUPAC Name: ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate
• SMILES: CCCCCn1c(-c2ccc(Cl)cc2)cc(=O)n2cc(C3CCC(OCC(=O)OCC)CC3)nc12
• InChI: InChI=1S/C27H34ClN3O4/c1-3-5-6-15-30-24(20-7-11-21(28)12-8-20)16-25(32)31-17-23(29-27(30)31)19-9-13-22(14-10-19)35-18-26(33)34-4-2/h7-8,11-12,16-17,19,22H,3-6,9-10,13-15,18H2,1-2H3
• InChIKey: WVKLHLCNKVCFDZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
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 ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate?

The IUPAC name of ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate (CID 144837667) is ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate.

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

The canonical SMILES for ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate is CCCCCn1c(-c2ccc(Cl)cc2)cc(=O)n2cc(C3CCC(OCC(=O)OCC)CC3)nc12.

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

The InChIKey is WVKLHLCNKVCFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-3-5-6-15-30-24(20-7-11-21(28)12-8-20)16-25(32)31-17-23(29-27(30)31)19-9-13-22(14-10-19)35-18-26(33)34-4-2/h7-8,11-12,16-17,19,22H,3-6,9-10,13-15,18H2,1-2H3.

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

ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate has a molecular weight of 500.04 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[7-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-2-yl]cyclohexyl]oxyacetate is sourced from PubChem (CID 144837667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).