About N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18335007) has the molecular formula C24H26N10O2
and a molecular weight of 486.54 g/mol. Its IUPAC name is N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine |
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| PubChem CID | 18335007 |
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| Molecular Formula | C24H26N10O2 |
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| Molecular Weight | 486.54 g/mol |
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| Exact Mass | 486.22 |
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| IUPAC Name | N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)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(N4CCNCC4)cc3)n2)nc1 |
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| InChI | InChI=1S/C24H26N10O2/c35-34(36)20-5-6-22(29-15-20)27-7-8-28-24-30-16-21(33-14-11-26-17-33)23(31-24)18-1-3-19(4-2-18)32-12-9-25-10-13-32/h1-6,11,14-17,25H,7-10,12-13H2,(H,27,29)(H,28,30,31) |
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| InChIKey | AWIDTLMEVPVGTH-UHFFFAOYSA-N |
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| XLogP | 2.57 |
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| TPSA | 138.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.54 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18335007) is N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(N4CCNCC4)cc3)n2)nc1.
What is the InChIKey of N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is AWIDTLMEVPVGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N10O2/c35-34(36)20-5-6-22(29-15-20)27-7-8-28-24-30-16-21(33-14-11-26-17-33)23(31-24)18-1-3-19(4-2-18)32-12-9-25-10-13-32/h1-6,11,14-17,25H,7-10,12-13H2,(H,27,29)(H,28,30,31).
What are the key properties of N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 486.54 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18335007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).