About N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18335004) has the molecular formula C25H27N9O2
and a molecular weight of 485.55 g/mol. Its IUPAC name is N'-[5-imidazol-1-yl-4-(4-piperidin-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-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine |
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| PubChem CID | 18335004 |
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| Molecular Formula | C25H27N9O2 |
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| Molecular Weight | 485.55 g/mol |
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| Exact Mass | 485.23 |
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| IUPAC Name | N'-[5-imidazol-1-yl-4-(4-piperidin-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(N4CCCCC4)cc3)n2)nc1 |
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| InChI | InChI=1S/C25H27N9O2/c35-34(36)21-8-9-23(29-16-21)27-10-11-28-25-30-17-22(33-15-12-26-18-33)24(31-25)19-4-6-20(7-5-19)32-13-2-1-3-14-32/h4-9,12,15-18H,1-3,10-11,13-14H2,(H,27,29)(H,28,30,31) |
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| InChIKey | MXLBPFIAHYSNJT-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 126.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.55 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 2 |
| 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 N'-[5-imidazol-1-yl-4-(4-piperidin-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-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18335004) is N'-[5-imidazol-1-yl-4-(4-piperidin-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-piperidin-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-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(N4CCCCC4)cc3)n2)nc1.
What is the InChIKey of N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is MXLBPFIAHYSNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2/c35-34(36)21-8-9-23(29-16-21)27-10-11-28-25-30-17-22(33-15-12-26-18-33)24(31-25)19-4-6-20(7-5-19)32-13-2-1-3-14-32/h4-9,12,15-18H,1-3,10-11,13-14H2,(H,27,29)(H,28,30,31).
What are the key properties of N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 485.55 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18335004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).