About 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (PubChem CID 11678441) has the molecular formula C27H32ClFN8O2
and a molecular weight of 555.06 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-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)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine |
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| PubChem CID | 11678441 |
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| Molecular Formula | C27H32ClFN8O2 |
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| Molecular Weight | 555.06 g/mol |
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| Exact Mass | 554.23 |
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| IUPAC Name | 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine |
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| SMILES | CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncc([N+](=O)[O-])cc4C)CC3)n2)CC1 |
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| InChI | InChI=1S/C27H32ClFN8O2/c1-3-6-33-7-9-36(10-8-33)27-31-24(20-4-5-23(29)22(28)16-20)17-25(32-27)34-11-13-35(14-12-34)26-19(2)15-21(18-30-26)37(38)39/h4-5,15-18H,3,6-14H2,1-2H3 |
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| InChIKey | RXXWQJGCSCOYKN-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 94.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.06 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 0 |
| 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 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-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)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (CID 11678441) is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-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)piperazin-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)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(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)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The InChIKey is RXXWQJGCSCOYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN8O2/c1-3-6-33-7-9-36(10-8-33)27-31-24(20-4-5-23(29)22(28)16-20)17-25(32-27)34-11-13-35(14-12-34)26-19(2)15-21(18-30-26)37(38)39/h4-5,15-18H,3,6-14H2,1-2H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine has a molecular weight of 555.06 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 11678441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).