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

C20H21ClFN5O3 — CID 12005762

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

N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 12005762) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• PubChem CID: 12005762
• Molecular Formula: C20H21ClFN5O3
• Molecular Weight: 433.87 g/mol
• Exact Mass: 433.13
• IUPAC Name: N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• SMILES: Cn1c(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc(=O)n(C)c1=O.[Cl-]
• InChI: InChI=1S/C20H20FN5O3.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: NTGNPWFTDLITSC-UHFFFAOYSA-N
• XLogP: -2.43
• 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	433.87
LogP ≤ 5	-2.43
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 N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 12005762) is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

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

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

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

The InChIKey is NTGNPWFTDLITSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3.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 N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 433.87 g/mol, XLogP of -2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 12005762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).