About 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate
5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate (PubChem CID 163426101) has the molecular formula C22H27ClN6O6
and a molecular weight of 506.95 g/mol. Its IUPAC name is 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate.
Molecular Properties
| Compound Name | 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate |
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| PubChem CID | 163426101 |
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| Molecular Formula | C22H27ClN6O6 |
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| Molecular Weight | 506.95 g/mol |
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| Exact Mass | 506.17 |
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| IUPAC Name | 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate |
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| SMILES | CC(C)OC(=O)Cl.COc1cc(N)cnc1C#N.COc1cc(NC(=O)OC(C)C)cnc1C#N |
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| InChI | InChI=1S/C11H13N3O3.C7H7N3O.C4H7ClO2/c1-7(2)17-11(15)14-8-4-10(16-3)9(5-12)13-6-8;1-11-7-2-5(9)4-10-6(7)3-8;1-3(2)7-4(5)6/h4,6-7H,1-3H3,(H,14,15);2,4H,9H2,1H3;3H,1-2H3 |
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| InChIKey | AMQUKOVZRLFBPK-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 182.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.95 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate?
The IUPAC name of 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate (CID 163426101) is 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate.
What is the SMILES notation for 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate?
The canonical SMILES for 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate is CC(C)OC(=O)Cl.COc1cc(N)cnc1C#N.COc1cc(NC(=O)OC(C)C)cnc1C#N.
What is the InChIKey of 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate?
The InChIKey is AMQUKOVZRLFBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3.C7H7N3O.C4H7ClO2/c1-7(2)17-11(15)14-8-4-10(16-3)9(5-12)13-6-8;1-11-7-2-5(9)4-10-6(7)3-8;1-3(2)7-4(5)6/h4,6-7H,1-3H3,(H,14,15);2,4H,9H2,1H3;3H,1-2H3.
What are the key properties of 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate?
5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate has a molecular weight of 506.95 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 163426101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).