About 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol
2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol (PubChem CID 59341194) has the molecular formula C28H23ClN6O4
and a molecular weight of 542.98 g/mol. Its IUPAC name is 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol.
Molecular Properties
| Compound Name | 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol |
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| PubChem CID | 59341194 |
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| Molecular Formula | C28H23ClN6O4 |
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| Molecular Weight | 542.98 g/mol |
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| Exact Mass | 542.15 |
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| IUPAC Name | 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol |
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| SMILES | O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO |
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| InChI | InChI=1S/C28H23ClN6O4/c29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)34(27)17-20-7-10-25(32-13-14-36)28(33-20)35(37)38/h1-12,15-16,18,32,36H,13-14,17H2 |
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| InChIKey | MJMULOGMNPTUSF-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 128.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.98 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'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 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol (CID 59341194) is 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol is O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO.
What is the InChIKey of 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol?
The InChIKey is MJMULOGMNPTUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O4/c29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)34(27)17-20-7-10-25(32-13-14-36)28(33-20)35(37)38/h1-12,15-16,18,32,36H,13-14,17H2.
What are the key properties of 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol?
2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol has a molecular weight of 542.98 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol is sourced from PubChem (CID 59341194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).