About (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
(2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56682030) has the molecular formula C20H19BrN4O4
and a molecular weight of 459.30 g/mol. Its IUPAC name is (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
Molecular Properties
| Compound Name | (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide |
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| PubChem CID | 56682030 |
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| Molecular Formula | C20H19BrN4O4 |
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| Molecular Weight | 459.30 g/mol |
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| Exact Mass | 458.06 |
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| IUPAC Name | (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide |
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| SMILES | COc1cccc(CN2c3nccc[n+]3C[C@@]2(O)c2ccc([N+](=O)[O-])cc2)c1.[Br-] |
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| InChI | InChI=1S/C20H19N4O4.BrH/c1-28-18-5-2-4-15(12-18)13-23-19-21-10-3-11-22(19)14-20(23,25)16-6-8-17(9-7-16)24(26)27;/h2-12,25H,13-14H2,1H3;1H/q+1;/p-1/t20-;/m1./s1 |
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| InChIKey | VAIMDJPUIAHNKV-VEIFNGETSA-M |
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| XLogP | -0.84 |
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| TPSA | 92.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 459.30 |
| LogP ≤ 5 | -0.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56682030) is (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is COc1cccc(CN2c3nccc[n+]3C[C@@]2(O)c2ccc([N+](=O)[O-])cc2)c1.[Br-].
What is the InChIKey of (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is VAIMDJPUIAHNKV-VEIFNGETSA-M. The full InChI is InChI=1S/C20H19N4O4.BrH/c1-28-18-5-2-4-15(12-18)13-23-19-21-10-3-11-22(19)14-20(23,25)16-6-8-17(9-7-16)24(26)27;/h2-12,25H,13-14H2,1H3;1H/q+1;/p-1/t20-;/m1./s1.
What are the key properties of (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 459.30 g/mol, XLogP of -0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56682030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).