About (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone (PubChem CID 68799245) has the molecular formula C32H32Br2F2N6O2
and a molecular weight of 730.45 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone.
Molecular Properties
| Compound Name | (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone |
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| PubChem CID | 68799245 |
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| Molecular Formula | C32H32Br2F2N6O2 |
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| Molecular Weight | 730.45 g/mol |
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| Exact Mass | 728.09 |
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| IUPAC Name | (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone |
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| SMILES | O=C(c1ccc(Br)cc1F)C1CCN(c2ncccn2)CC1.OC(c1ccc(Br)cc1F)C1CCN(c2ncccn2)CC1 |
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| InChI | InChI=1S/C16H17BrFN3O.C16H15BrFN3O/c2*17-12-2-3-13(14(18)10-12)15(22)11-4-8-21(9-5-11)16-19-6-1-7-20-16/h1-3,6-7,10-11,15,22H,4-5,8-9H2;1-3,6-7,10-11H,4-5,8-9H2 |
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| InChIKey | VDZDJYZZCRVYQG-UHFFFAOYSA-N |
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| XLogP | 6.81 |
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| TPSA | 95.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 730.45 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone (CID 68799245) is (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone is O=C(c1ccc(Br)cc1F)C1CCN(c2ncccn2)CC1.OC(c1ccc(Br)cc1F)C1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The InChIKey is VDZDJYZZCRVYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O.C16H15BrFN3O/c2*17-12-2-3-13(14(18)10-12)15(22)11-4-8-21(9-5-11)16-19-6-1-7-20-16/h1-3,6-7,10-11,15,22H,4-5,8-9H2;1-3,6-7,10-11H,4-5,8-9H2.
What are the key properties of (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone has a molecular weight of 730.45 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanol;(4-bromo-2-fluorophenyl)-(1-pyrimidin-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 68799245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).