About 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide
2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide (PubChem CID 143746220) has the molecular formula C18H24N8O4S2
and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide.
Molecular Properties
| Compound Name | 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide |
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| PubChem CID | 143746220 |
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| Molecular Formula | C18H24N8O4S2 |
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| Molecular Weight | 480.58 g/mol |
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| Exact Mass | 480.14 |
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| IUPAC Name | 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide |
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| SMILES | [H]/N=C(\C(=O)Nc1ccc(S(N)(=O)=O)nc1)c1c(S)ncn(CCN2CCN(C)CC2)c1=O |
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| InChI | InChI=1S/C18H24N8O4S2/c1-24-4-6-25(7-5-24)8-9-26-11-22-17(31)14(18(26)28)15(19)16(27)23-12-2-3-13(21-10-12)32(20,29)30/h2-3,10-11,19,31H,4-9H2,1H3,(H,23,27)(H2,20,29,30)/b19-15- |
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| InChIKey | YHAHZZFUKLGMRY-CYVLTUHYSA-N |
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| XLogP | -1.17 |
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| TPSA | 167.37 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.58 |
| LogP ≤ 5 | -1.17 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide?
The IUPAC name of 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide (CID 143746220) is 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide.
What is the SMILES notation for 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide?
The canonical SMILES for 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide is [H]/N=C(\C(=O)Nc1ccc(S(N)(=O)=O)nc1)c1c(S)ncn(CCN2CCN(C)CC2)c1=O.
What is the InChIKey of 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide?
The InChIKey is YHAHZZFUKLGMRY-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H24N8O4S2/c1-24-4-6-25(7-5-24)8-9-26-11-22-17(31)14(18(26)28)15(19)16(27)23-12-2-3-13(21-10-12)32(20,29)30/h2-3,10-11,19,31H,4-9H2,1H3,(H,23,27)(H2,20,29,30)/b19-15-.
What are the key properties of 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide?
2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide has a molecular weight of 480.58 g/mol, XLogP of -1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-4-sulfanylpyrimidin-5-yl]-N-(6-sulfamoyl-3-pyridinyl)acetamide is sourced from PubChem (CID 143746220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).