1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

C22H23BrN4O5 — CID 67300518

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 67300518) has the molecular formula C22H23BrN4O5 and a molecular weight of 503.35 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
• PubChem CID: 67300518
• Molecular Formula: C22H23BrN4O5
• Molecular Weight: 503.35 g/mol
• Exact Mass: 502.09
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
• SMILES: COc1ccc(CCN2c3nccc[n+]3CC2(O)c2ccc([N+](=O)[O-])cc2)cc1OC.[Br-]
• InChI: InChI=1S/C22H23N4O5.BrH/c1-30-19-9-4-16(14-20(19)31-2)10-13-25-21-23-11-3-12-24(21)15-22(25,27)17-5-7-18(8-6-17)26(28)29;/h3-9,11-12,14,27H,10,13,15H2,1-2H3;1H/q+1;/p-1
• InChIKey: TVJRWHZNEZYFOD-UHFFFAOYSA-M
• XLogP: -0.79
• TPSA: 101.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 67300518) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is COc1ccc(CCN2c3nccc[n+]3CC2(O)c2ccc([N+](=O)[O-])cc2)cc1OC.[Br-].

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?

The InChIKey is TVJRWHZNEZYFOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N4O5.BrH/c1-30-19-9-4-16(14-20(19)31-2)10-13-25-21-23-11-3-12-24(21)15-22(25,27)17-5-7-18(8-6-17)26(28)29;/h3-9,11-12,14,27H,10,13,15H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 503.35 g/mol, XLogP of -0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 67300518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).