2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide

C23H29ClN7O+ — CID 87975085

About 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 87975085) has the molecular formula C23H29ClN7O+ and a molecular weight of 454.99 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 87975085
• Molecular Formula: C23H29ClN7O+
• Molecular Weight: 454.99 g/mol
• Exact Mass: 454.21
• IUPAC Name: 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: Cc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CC[N+]2(C)C)cc1
• InChI: InChI=1S/C23H28ClN7O/c1-17-4-6-18(7-5-17)14-26-22(32)12-19-15-29(10-11-31(19,2)3)21-13-20(24)27-23(28-21)30-9-8-25-16-30/h4-9,13,16,19H,10-12,14-15H2,1-3H3/p+1
• InChIKey: LSYCSNYPEJEGNI-UHFFFAOYSA-O
• XLogP: 2.60
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.99
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 87975085) is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CC[N+]2(C)C)cc1.

What is the InChIKey of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is LSYCSNYPEJEGNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28ClN7O/c1-17-4-6-18(7-5-17)14-26-22(32)12-19-15-29(10-11-31(19,2)3)21-13-20(24)27-23(28-21)30-9-8-25-16-30/h4-9,13,16,19H,10-12,14-15H2,1-3H3/p+1.

What are the key properties of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide?

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 454.99 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 87975085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).