About tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate
tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate (PubChem CID 22251580) has the molecular formula C22H38N8O4
and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate |
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| PubChem CID | 22251580 |
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| Molecular Formula | C22H38N8O4 |
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| Molecular Weight | 478.60 g/mol |
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| Exact Mass | 478.30 |
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| IUPAC Name | tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate |
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| SMILES | CC(C)(C)OC(=O)C1CNCCN1c1cc(NN)nc(N2CCNCC2C(=O)OC(C)(C)C)n1 |
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| InChI | InChI=1S/C22H38N8O4/c1-21(2,3)33-18(31)14-12-24-7-9-29(14)17-11-16(28-23)26-20(27-17)30-10-8-25-13-15(30)19(32)34-22(4,5)6/h11,14-15,24-25H,7-10,12-13,23H2,1-6H3,(H,26,27,28) |
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| InChIKey | FLAGGGNXBDEVMJ-UHFFFAOYSA-N |
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| XLogP | 0.00 |
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| TPSA | 146.97 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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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 | 478.60 |
| LogP ≤ 5 | 0.00 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', '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 tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate?
The IUPAC name of tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate (CID 22251580) is tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate is CC(C)(C)OC(=O)C1CNCCN1c1cc(NN)nc(N2CCNCC2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate?
The InChIKey is FLAGGGNXBDEVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O4/c1-21(2,3)33-18(31)14-12-24-7-9-29(14)17-11-16(28-23)26-20(27-17)30-10-8-25-13-15(30)19(32)34-22(4,5)6/h11,14-15,24-25H,7-10,12-13,23H2,1-6H3,(H,26,27,28).
What are the key properties of tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate?
tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 0.00, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate is sourced from PubChem (CID 22251580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).