tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate

C27H34ClN3O4 — CID 157369885

About tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate

tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate (PubChem CID 157369885) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate
• PubChem CID: 157369885
• Molecular Formula: C27H34ClN3O4
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.22
• IUPAC Name: tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate
• SMILES: CCCCCn1c(OC2CC(CC(=O)OC(C)(C)C)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C27H34ClN3O4/c1-5-6-7-12-30-24(34-21-13-18(14-21)15-25(33)35-27(2,3)4)16-23(32)31-17-22(29-26(30)31)19-8-10-20(28)11-9-19/h8-11,16-18,21H,5-7,12-15H2,1-4H3
• InChIKey: BJQCAZKPVFDNGS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	5.90
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 tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate?

The IUPAC name of tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate (CID 157369885) is tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate?

The canonical SMILES for tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate is CCCCCn1c(OC2CC(CC(=O)OC(C)(C)C)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.

What is the InChIKey of tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate?

The InChIKey is BJQCAZKPVFDNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-5-6-7-12-30-24(34-21-13-18(14-21)15-25(33)35-27(2,3)4)16-23(32)31-17-22(29-26(30)31)19-8-10-20(28)11-9-19/h8-11,16-18,21H,5-7,12-15H2,1-4H3.

What are the key properties of tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate?

tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate has a molecular weight of 500.04 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]oxycyclobutyl]acetate is sourced from PubChem (CID 157369885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).