About N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22379017) has the molecular formula C25H31ClN6O2
and a molecular weight of 483.02 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide |
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| PubChem CID | 22379017 |
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| Molecular Formula | C25H31ClN6O2 |
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| Molecular Weight | 483.02 g/mol |
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| Exact Mass | 482.22 |
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| IUPAC Name | N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide |
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| SMILES | CC(=O)NCCNc1cc(N2CCN(C(=O)C3CC=CCC3)CC2)nc(-c2ccc(Cl)cc2)n1 |
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| InChI | InChI=1S/C25H31ClN6O2/c1-18(33)27-11-12-28-22-17-23(30-24(29-22)19-7-9-21(26)10-8-19)31-13-15-32(16-14-31)25(34)20-5-3-2-4-6-20/h2-3,7-10,17,20H,4-6,11-16H2,1H3,(H,27,33)(H,28,29,30) |
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| InChIKey | KRSAUZGJEUTGQG-UHFFFAOYSA-N |
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| XLogP | 3.35 |
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| TPSA | 90.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.02 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 22379017) is N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)C3CC=CCC3)CC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is KRSAUZGJEUTGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-18(33)27-11-12-28-22-17-23(30-24(29-22)19-7-9-21(26)10-8-19)31-13-15-32(16-14-31)25(34)20-5-3-2-4-6-20/h2-3,7-10,17,20H,4-6,11-16H2,1H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 483.02 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22379017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).