About 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile
4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 22142814) has the molecular formula C21H18N10O2
and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile |
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| PubChem CID | 22142814 |
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| Molecular Formula | C21H18N10O2 |
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| Molecular Weight | 442.44 g/mol |
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| Exact Mass | 442.16 |
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| IUPAC Name | 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile |
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| SMILES | N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ncc2-c2ncc[nH]2)cc1 |
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| InChI | InChI=1S/C21H18N10O2/c22-11-13-1-3-14(4-2-13)18-15(20-25-8-9-26-20)12-28-21(30-18)27-10-7-24-17-6-5-16(31(32)33)19(23)29-17/h1-6,8-9,12H,7,10H2,(H,25,26)(H3,23,24,29)(H,27,28,30) |
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| InChIKey | GIHBYVIOLKYZCT-UHFFFAOYSA-N |
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| XLogP | 2.81 |
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| TPSA | 184.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 442.44 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile (CID 22142814) is 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ncc2-c2ncc[nH]2)cc1.
What is the InChIKey of 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is GIHBYVIOLKYZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N10O2/c22-11-13-1-3-14(4-2-13)18-15(20-25-8-9-26-20)12-28-21(30-18)27-10-7-24-17-6-5-16(31(32)33)19(23)29-17/h1-6,8-9,12H,7,10H2,(H,25,26)(H3,23,24,29)(H,27,28,30).
What are the key properties of 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile?
4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 442.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-2-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 22142814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).