About 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11145308) has the molecular formula C24H28ClN7O2
and a molecular weight of 481.99 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
Molecular Properties
| Compound Name | 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide |
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| PubChem CID | 11145308 |
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| Molecular Formula | C24H28ClN7O2 |
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| Molecular Weight | 481.99 g/mol |
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| Exact Mass | 481.20 |
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| IUPAC Name | 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCCCC)c2=O)cc1 |
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| InChI | InChI=1S/C24H28ClN7O2/c1-2-3-11-29-23-24(34)32(20(21(25)31-23)17-5-4-6-18(26)12-17)14-19(33)30-13-15-7-9-16(10-8-15)22(27)28/h4-10,12H,2-3,11,13-14,26H2,1H3,(H3,27,28)(H,29,31)(H,30,33) |
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| InChIKey | OYNIGSOZAGAEKP-UHFFFAOYSA-N |
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| XLogP | 2.96 |
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| TPSA | 151.91 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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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 | 481.99 |
| LogP ≤ 5 | 2.96 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11145308) is 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCCCC)c2=O)cc1.
What is the InChIKey of 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is OYNIGSOZAGAEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O2/c1-2-3-11-29-23-24(34)32(20(21(25)31-23)17-5-4-6-18(26)12-17)14-19(33)30-13-15-7-9-16(10-8-15)22(27)28/h4-10,12H,2-3,11,13-14,26H2,1H3,(H3,27,28)(H,29,31)(H,30,33).
What are the key properties of 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 481.99 g/mol, XLogP of 2.96, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-5-(butylamino)-3-chloro-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11145308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).