About (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid
(2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 159797260) has the molecular formula C18H27B2ClN6O7
and a molecular weight of 496.53 g/mol. Its IUPAC name is (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid.
Molecular Properties
| Compound Name | (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid |
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| PubChem CID | 159797260 |
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| Molecular Formula | C18H27B2ClN6O7 |
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| Molecular Weight | 496.53 g/mol |
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| Exact Mass | 496.18 |
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| IUPAC Name | (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid |
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| SMILES | O=C1CC(O)CCN1.OB(O)c1cnc(Cl)nc1.OB(O)c1cnc(N2CCC(O)CC2)nc1 |
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| InChI | InChI=1S/C9H14BN3O3.C5H9NO2.C4H4BClN2O2/c14-8-1-3-13(4-2-8)9-11-5-7(6-12-9)10(15)16;7-4-1-2-6-5(8)3-4;6-4-7-1-3(2-8-4)5(9)10/h5-6,8,14-16H,1-4H2;4,7H,1-3H2,(H,6,8);1-2,9-10H |
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| InChIKey | NJIHFVWPCYLIDC-UHFFFAOYSA-N |
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| XLogP | -3.82 |
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| TPSA | 205.28 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 496.53 |
| LogP ≤ 5 | -3.82 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid (CID 159797260) is (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid is O=C1CC(O)CCN1.OB(O)c1cnc(Cl)nc1.OB(O)c1cnc(N2CCC(O)CC2)nc1.
What is the InChIKey of (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is NJIHFVWPCYLIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN3O3.C5H9NO2.C4H4BClN2O2/c14-8-1-3-13(4-2-8)9-11-5-7(6-12-9)10(15)16;7-4-1-2-6-5(8)3-4;6-4-7-1-3(2-8-4)5(9)10/h5-6,8,14-16H,1-4H2;4,7H,1-3H2,(H,6,8);1-2,9-10H.
What are the key properties of (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid?
(2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 496.53 g/mol, XLogP of -3.82, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 159797260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).