About 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride (PubChem CID 44535728) has the molecular formula C25H27Cl3N6O2
and a molecular weight of 549.89 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;hydrochloride.
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;hydrochloride |
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| PubChem CID | 44535728 |
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| Molecular Formula | C25H27Cl3N6O2 |
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| Molecular Weight | 549.89 g/mol |
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| Exact Mass | 548.13 |
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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;hydrochloride |
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| SMILES | CC(C)(CNCCOc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.Cl |
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| InChI | InChI=1S/C25H26Cl2N6O2.ClH/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);1H |
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| InChIKey | VSUPZJBKZWSVDC-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.89 |
| LogP ≤ 5 | 5.50 |
| 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;hydrochloride?
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;hydrochloride (CID 44535728) is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)(CNCCOc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.Cl.
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;hydrochloride?
The InChIKey is VSUPZJBKZWSVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2.ClH/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);1H.
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;hydrochloride?
5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride has a molecular weight of 549.89 g/mol, XLogP of 5.50, 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;hydrochloride is sourced from PubChem (CID 44535728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).