About 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (PubChem CID 90058460) has the molecular formula C28H27ClN4O
and a molecular weight of 471.00 g/mol. Its IUPAC name is 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.
Molecular Properties
| Compound Name | 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol |
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| PubChem CID | 90058460 |
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| Molecular Formula | C28H27ClN4O |
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| Molecular Weight | 471.00 g/mol |
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| Exact Mass | 470.19 |
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| IUPAC Name | 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol |
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| SMILES | Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cc(Cl)ccc3O)CC2)c1 |
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| InChI | InChI=1S/C28H27ClN4O/c1-19-3-2-4-22(15-19)25-17-31-28(21-7-11-30-12-8-21)32-27(25)20-9-13-33(14-10-20)18-23-16-24(29)5-6-26(23)34/h2-8,11-12,15-17,20,34H,9-10,13-14,18H2,1H3 |
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| InChIKey | OCTHIVBEKKVCPC-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 62.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 471.00 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (CID 90058460) is 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cc(Cl)ccc3O)CC2)c1.
What is the InChIKey of 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is OCTHIVBEKKVCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O/c1-19-3-2-4-22(15-19)25-17-31-28(21-7-11-30-12-8-21)32-27(25)20-9-13-33(14-10-20)18-23-16-24(29)5-6-26(23)34/h2-8,11-12,15-17,20,34H,9-10,13-14,18H2,1H3.
What are the key properties of 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 471.00 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 90058460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).