About [2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate
[2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate (PubChem CID 174599776) has the molecular formula C19H28N6O4S
and a molecular weight of 436.54 g/mol. Its IUPAC name is [2-[[6-[4-[2-(methoxymethoxy)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-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate |
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| PubChem CID | 174599776 |
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| Molecular Formula | C19H28N6O4S |
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| Molecular Weight | 436.54 g/mol |
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| Exact Mass | 436.19 |
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| IUPAC Name | [2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate |
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| SMILES | COCOCCN1CCN(c2cc(NC(COC=O)c3cncs3)nc(C)n2)CC1 |
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| InChI | InChI=1S/C19H28N6O4S/c1-15-21-18(23-16(11-29-13-26)17-10-20-12-30-17)9-19(22-15)25-5-3-24(4-6-25)7-8-28-14-27-2/h9-10,12-13,16H,3-8,11,14H2,1-2H3,(H,21,22,23) |
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| InChIKey | XFYKROIPVHXUFO-UHFFFAOYSA-N |
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| XLogP | 1.31 |
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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 | 12 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 436.54 |
| LogP ≤ 5 | 1.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(methoxymethoxy)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-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate (CID 174599776) is [2-[[6-[4-[2-(methoxymethoxy)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-(methoxymethoxy)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-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate is COCOCCN1CCN(c2cc(NC(COC=O)c3cncs3)nc(C)n2)CC1.
What is the InChIKey of [2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
The InChIKey is XFYKROIPVHXUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4S/c1-15-21-18(23-16(11-29-13-26)17-10-20-12-30-17)9-19(22-15)25-5-3-24(4-6-25)7-8-28-14-27-2/h9-10,12-13,16H,3-8,11,14H2,1-2H3,(H,21,22,23).
What are the key properties of [2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
[2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate has a molecular weight of 436.54 g/mol, XLogP of 1.31, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate is sourced from PubChem (CID 174599776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).