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

C33H33ClN4O4S — CID 118631567

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

4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118631567) has the molecular formula C33H33ClN4O4S and a molecular weight of 617.17 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
• PubChem CID: 118631567
• Molecular Formula: C33H33ClN4O4S
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.19
• IUPAC Name: 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
• SMILES: CCCCCn1c(-c2ccc(C(=O)NCCc3ccc(S(C)(=O)=O)cc3)cc2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C33H33ClN4O4S/c1-3-4-5-20-37-30(21-31(39)38-22-29(36-33(37)38)24-12-14-27(34)15-13-24)25-8-10-26(11-9-25)32(40)35-19-18-23-6-16-28(17-7-23)43(2,41)42/h6-17,21-22H,3-5,18-20H2,1-2H3,(H,35,40)
• InChIKey: IYEXAWTTYGZRIT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 102.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
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-(4-methylsulfonylphenyl)ethyl]benzamide?

The IUPAC name of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide (CID 118631567) is 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide.

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

The canonical SMILES for 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide is CCCCCn1c(-c2ccc(C(=O)NCCc3ccc(S(C)(=O)=O)cc3)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-(4-methylsulfonylphenyl)ethyl]benzamide?

The InChIKey is IYEXAWTTYGZRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O4S/c1-3-4-5-20-37-30(21-31(39)38-22-29(36-33(37)38)24-12-14-27(34)15-13-24)25-8-10-26(11-9-25)32(40)35-19-18-23-6-16-28(17-7-23)43(2,41)42/h6-17,21-22H,3-5,18-20H2,1-2H3,(H,35,40).

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

4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 617.17 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 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-(4-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118631567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).