4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide

C28H29ClN6O2 — CID 118631441

About 4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide

4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 118631441) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 118631441
• Molecular Formula: C28H29ClN6O2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.20
• IUPAC Name: 4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(-c2cc(=O)n3cc(-c4ccc(Cl)cc4)nc3n2CCCCC#N)cc1
• InChI: InChI=1S/C28H29ClN6O2/c1-33(2)17-15-31-27(37)22-8-6-21(7-9-22)25-18-26(36)35-19-24(20-10-12-23(29)13-11-20)32-28(35)34(25)16-5-3-4-14-30/h6-13,18-19H,3-5,15-17H2,1-2H3,(H,31,37)
• InChIKey: FUYGNELYKWFRGB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 95.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.47
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)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 118631441) is 4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide.

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

The canonical SMILES for 4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2cc(=O)n3cc(-c4ccc(Cl)cc4)nc3n2CCCCC#N)cc1.

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

The InChIKey is FUYGNELYKWFRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-33(2)17-15-31-27(37)22-8-6-21(7-9-22)25-18-26(36)35-19-24(20-10-12-23(29)13-11-20)32-28(35)34(25)16-5-3-4-14-30/h6-13,18-19H,3-5,15-17H2,1-2H3,(H,31,37).

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

4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 517.03 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 118631441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).