About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 68534659) has the molecular formula C26H27F3N8O3
and a molecular weight of 556.55 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide |
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| PubChem CID | 68534659 |
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| Molecular Formula | C26H27F3N8O3 |
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| Molecular Weight | 556.55 g/mol |
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| Exact Mass | 556.22 |
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| IUPAC Name | N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide |
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| SMILES | CC(=O)NCCNc1cc(NC(=O)C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)nc(-c2ccccc2)n1 |
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| InChI | InChI=1S/C26H27F3N8O3/c1-17(38)30-10-11-31-20-16-21(34-22(33-20)18-6-3-2-4-7-18)35-24(39)25(40)37-14-12-36(13-15-37)23-19(26(27,28)29)8-5-9-32-23/h2-9,16H,10-15H2,1H3,(H,30,38)(H2,31,33,34,35,39) |
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| InChIKey | YHSZKOZZQRQIQJ-UHFFFAOYSA-N |
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| XLogP | 2.39 |
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| TPSA | 132.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.55 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 68534659) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is CC(=O)NCCNc1cc(NC(=O)C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is YHSZKOZZQRQIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-17(38)30-10-11-31-20-16-21(34-22(33-20)18-6-3-2-4-7-18)35-24(39)25(40)37-14-12-36(13-15-37)23-19(26(27,28)29)8-5-9-32-23/h2-9,16H,10-15H2,1H3,(H,30,38)(H2,31,33,34,35,39).
What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 556.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-oxo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 68534659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).