About 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile
2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 157119840) has the molecular formula C22H28Cl2N6O2S2
and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile |
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| PubChem CID | 157119840 |
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| Molecular Formula | C22H28Cl2N6O2S2 |
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| Molecular Weight | 543.55 g/mol |
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| Exact Mass | 542.11 |
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| IUPAC Name | 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile |
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| SMILES | Cc1cc(Cl)nc(NCCSCCO)c1C#N.Cc1cc(NCCSCCO)nc(Cl)c1C#N |
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| InChI | InChI=1S/2C11H14ClN3OS/c1-8-6-10(14-2-4-17-5-3-16)15-11(12)9(8)7-13;1-8-6-10(12)15-11(9(8)7-13)14-2-4-17-5-3-16/h2*6,16H,2-5H2,1H3,(H,14,15) |
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| InChIKey | AHVLVOJCAWXZCK-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 137.88 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.55 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile (CID 157119840) is 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile is Cc1cc(Cl)nc(NCCSCCO)c1C#N.Cc1cc(NCCSCCO)nc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is AHVLVOJCAWXZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14ClN3OS/c1-8-6-10(14-2-4-17-5-3-16)15-11(12)9(8)7-13;1-8-6-10(12)15-11(9(8)7-13)14-2-4-17-5-3-16/h2*6,16H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile?
2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 543.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 157119840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).