About [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate
[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate (PubChem CID 174599781) has the molecular formula C21H32N6O4S
and a molecular weight of 464.59 g/mol. Its IUPAC name is [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate.
Molecular Properties
| Compound Name | [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate |
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| PubChem CID | 174599781 |
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| Molecular Formula | C21H32N6O4S |
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| Molecular Weight | 464.59 g/mol |
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| Exact Mass | 464.22 |
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| IUPAC Name | [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate |
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| SMILES | CCOC(C)OCCN1CCN(c2cc(NC(COC=O)c3cncs3)nc(C)n2)CC1 |
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| InChI | InChI=1S/C21H32N6O4S/c1-4-30-17(3)31-10-9-26-5-7-27(8-6-26)21-11-20(23-16(2)24-21)25-18(13-29-15-28)19-12-22-14-32-19/h11-12,14-15,17-18H,4-10,13H2,1-3H3,(H,23,24,25) |
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| InChIKey | PWPBXWCOBMBQSR-UHFFFAOYSA-N |
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| XLogP | 2.09 |
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| TPSA | 101.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.59 |
| LogP ≤ 5 | 2.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
The IUPAC name of [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate (CID 174599781) is [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate.
What is the SMILES notation for [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
The canonical SMILES for [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate is CCOC(C)OCCN1CCN(c2cc(NC(COC=O)c3cncs3)nc(C)n2)CC1.
What is the InChIKey of [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
The InChIKey is PWPBXWCOBMBQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4S/c1-4-30-17(3)31-10-9-26-5-7-27(8-6-26)21-11-20(23-16(2)24-21)25-18(13-29-15-28)19-12-22-14-32-19/h11-12,14-15,17-18H,4-10,13H2,1-3H3,(H,23,24,25).
What are the key properties of [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate has a molecular weight of 464.59 g/mol, XLogP of 2.09, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate is sourced from PubChem (CID 174599781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).