About N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18335008) has the molecular formula C21H17F3N8O2
and a molecular weight of 470.42 g/mol. Its IUPAC name is N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine |
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| PubChem CID | 18335008 |
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| Molecular Formula | C21H17F3N8O2 |
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| Molecular Weight | 470.42 g/mol |
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| Exact Mass | 470.14 |
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| IUPAC Name | N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine |
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| SMILES | O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(C(F)(F)F)cc3)n2)nc1 |
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| InChI | InChI=1S/C21H17F3N8O2/c22-21(23,24)15-3-1-14(2-4-15)19-17(31-10-9-25-13-31)12-29-20(30-19)27-8-7-26-18-6-5-16(11-28-18)32(33)34/h1-6,9-13H,7-8H2,(H,26,28)(H,27,29,30) |
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| InChIKey | NUMFHZMVAFPOSO-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 123.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 470.42 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18335008) is N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(C(F)(F)F)cc3)n2)nc1.
What is the InChIKey of N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is NUMFHZMVAFPOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O2/c22-21(23,24)15-3-1-14(2-4-15)19-17(31-10-9-25-13-31)12-29-20(30-19)27-8-7-26-18-6-5-16(11-28-18)32(33)34/h1-6,9-13H,7-8H2,(H,26,28)(H,27,29,30).
What are the key properties of N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 470.42 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-imidazol-1-yl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18335008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).