About 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (PubChem CID 66839117) has the molecular formula C28H33ClFN7O2
and a molecular weight of 554.07 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine.
Molecular Properties
| Compound Name | 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine |
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| PubChem CID | 66839117 |
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| Molecular Formula | C28H33ClFN7O2 |
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| Molecular Weight | 554.07 g/mol |
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| Exact Mass | 553.24 |
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| IUPAC Name | 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine |
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| SMILES | CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCC(c4ncc([N+](=O)[O-])cc4C)CC3)n2)CC1 |
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| InChI | InChI=1S/C28H33ClFN7O2/c1-3-8-34-11-13-36(14-12-34)28-32-25(21-4-5-24(30)23(29)16-21)17-26(33-28)35-9-6-20(7-10-35)27-19(2)15-22(18-31-27)37(38)39/h4-5,15-18,20H,3,6-14H2,1-2H3 |
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| InChIKey | YPKGBPZZGYKJSO-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 91.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 554.07 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (CID 66839117) is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCC(c4ncc([N+](=O)[O-])cc4C)CC3)n2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The InChIKey is YPKGBPZZGYKJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-3-8-34-11-13-36(14-12-34)28-32-25(21-4-5-24(30)23(29)16-21)17-26(33-28)35-9-6-20(7-10-35)27-19(2)15-22(18-31-27)37(38)39/h4-5,15-18,20H,3,6-14H2,1-2H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine has a molecular weight of 554.07 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperidin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 66839117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).