2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride

C20H21Cl2N5O3 — CID 12005761

About 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride

2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride (PubChem CID 12005761) has the molecular formula C20H21Cl2N5O3 and a molecular weight of 450.33 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride
• PubChem CID: 12005761
• Molecular Formula: C20H21Cl2N5O3
• Molecular Weight: 450.33 g/mol
• Exact Mass: 449.10
• IUPAC Name: 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride
• SMILES: Cn1c(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc(=O)n(C)c1=O.[Cl-]
• InChI: InChI=1S/C20H20ClN5O3.ClH/c1-23-16(10-19(28)24(2)20(23)29)22-17(27)12-25-11-15(26-9-3-4-18(25)26)13-5-7-14(21)8-6-13;/h5-8,10-11H,3-4,9,12H2,1-2H3;1H
• InChIKey: SSRJEUCLHYSASE-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.33
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride?

The IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride (CID 12005761) is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride?

The canonical SMILES for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride is Cn1c(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc(=O)n(C)c1=O.[Cl-].

What is the InChIKey of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride?

The InChIKey is SSRJEUCLHYSASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3.ClH/c1-23-16(10-19(28)24(2)20(23)29)22-17(27)12-25-11-15(26-9-3-4-18(25)26)13-5-7-14(21)8-6-13;/h5-8,10-11H,3-4,9,12H2,1-2H3;1H.

What are the key properties of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride?

2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride has a molecular weight of 450.33 g/mol, XLogP of -1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide chloride is sourced from PubChem (CID 12005761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).