2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

C23H21ClIN3O2 — CID 146051794

About 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (PubChem CID 146051794) has the molecular formula C23H21ClIN3O2 and a molecular weight of 533.80 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

Molecular Properties

• Compound Name: 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
• PubChem CID: 146051794
• Molecular Formula: C23H21ClIN3O2
• Molecular Weight: 533.80 g/mol
• Exact Mass: 533.04
• IUPAC Name: 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
• SMILES: Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1C.[I-]
• InChI: InChI=1S/C23H20ClN3O2.HI/c1-15-8-3-4-10-18(15)25-23(29)22-20-11-5-6-13-26(20)14-21(28)27(22)19-12-7-9-17(24)16(19)2;/h3-13,22H,14H2,1-2H3;1H
• InChIKey: YRPXHNYDMKUZEV-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 53.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.80
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The IUPAC name of 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (CID 146051794) is 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The canonical SMILES for 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1C.[I-].

What is the InChIKey of 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The InChIKey is YRPXHNYDMKUZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2.HI/c1-15-8-3-4-10-18(15)25-23(29)22-20-11-5-6-13-26(20)14-21(28)27(22)19-12-7-9-17(24)16(19)2;/h3-13,22H,14H2,1-2H3;1H.

What are the key properties of 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide has a molecular weight of 533.80 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is sourced from PubChem (CID 146051794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).