About 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol
5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol (PubChem CID 22185462) has the molecular formula C25H26Cl2N6O2
and a molecular weight of 513.43 g/mol. Its IUPAC name is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol.
Molecular Properties
| Compound Name | 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol |
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| PubChem CID | 22185462 |
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| Molecular Formula | C25H26Cl2N6O2 |
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| Molecular Weight | 513.43 g/mol |
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| Exact Mass | 512.15 |
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| IUPAC Name | 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol |
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| SMILES | CC(C)(CNCCOc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1 |
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| InChI | InChI=1S/C25H26Cl2N6O2/c1-25(2,14-29-11-12-35-17-6-4-16(26)5-7-17)23-32-21(15-3-8-18(27)20(34)13-15)22(33-23)19-9-10-30-24(28)31-19/h3-10,13,29,34H,11-12,14H2,1-2H3,(H,32,33)(H2,28,30,31) |
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| InChIKey | JQNFDYJZQDXDQM-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 121.97 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 513.43 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?
The IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol (CID 22185462) is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol.
What is the SMILES notation for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?
The canonical SMILES for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol is CC(C)(CNCCOc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.
What is the InChIKey of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?
The InChIKey is JQNFDYJZQDXDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2/c1-25(2,14-29-11-12-35-17-6-4-16(26)5-7-17)23-32-21(15-3-8-18(27)20(34)13-15)22(33-23)19-9-10-30-24(28)31-19/h3-10,13,29,34H,11-12,14H2,1-2H3,(H,32,33)(H2,28,30,31).
What are the key properties of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?
5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol has a molecular weight of 513.43 g/mol, XLogP of 5.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol is sourced from PubChem (CID 22185462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).