About [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate
[1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate (PubChem CID 139514898) has the molecular formula C21H25N7O4
and a molecular weight of 439.48 g/mol. Its IUPAC name is [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate.
Molecular Properties
| Compound Name | [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate |
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| PubChem CID | 139514898 |
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| Molecular Formula | C21H25N7O4 |
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| Molecular Weight | 439.48 g/mol |
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| Exact Mass | 439.20 |
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| IUPAC Name | [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate |
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| SMILES | COc1cc(/C=C/c2ccc(N(CCO)CCn3cc(COC=O)nn3)cc2)nc(N)n1 |
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| InChI | InChI=1S/C21H25N7O4/c1-31-20-12-17(23-21(22)24-20)5-2-16-3-6-19(7-4-16)27(10-11-29)8-9-28-13-18(25-26-28)14-32-15-30/h2-7,12-13,15,29H,8-11,14H2,1H3,(H2,22,23,24)/b5-2+ |
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| InChIKey | SZNKMRRVARJLCI-GORDUTHDSA-N |
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| XLogP | 1.00 |
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| TPSA | 141.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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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 | 439.48 |
| LogP ≤ 5 | 1.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate?
The IUPAC name of [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate (CID 139514898) is [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate.
What is the SMILES notation for [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate?
The canonical SMILES for [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate is COc1cc(/C=C/c2ccc(N(CCO)CCn3cc(COC=O)nn3)cc2)nc(N)n1.
What is the InChIKey of [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate?
The InChIKey is SZNKMRRVARJLCI-GORDUTHDSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-31-20-12-17(23-21(22)24-20)5-2-16-3-6-19(7-4-16)27(10-11-29)8-9-28-13-18(25-26-28)14-32-15-30/h2-7,12-13,15,29H,8-11,14H2,1H3,(H2,22,23,24)/b5-2+.
What are the key properties of [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate?
[1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate has a molecular weight of 439.48 g/mol, XLogP of 1.00, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate is sourced from PubChem (CID 139514898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).