About 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid
2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 22488459) has the molecular formula C25H28ClN7O6
and a molecular weight of 558.00 g/mol. Its IUPAC name is 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid |
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| PubChem CID | 22488459 |
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| Molecular Formula | C25H28ClN7O6 |
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| Molecular Weight | 558.00 g/mol |
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| Exact Mass | 557.18 |
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| IUPAC Name | 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid |
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| SMILES | CCOc1ccc(CNC(=O)C2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)COCC(=O)O)cc1 |
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| InChI | InChI=1S/C25H28ClN7O6/c1-2-39-18-5-3-17(4-6-18)12-28-24(37)19-13-31(9-10-33(19)22(34)14-38-15-23(35)36)21-11-20(26)29-25(30-21)32-8-7-27-16-32/h3-8,11,16,19H,2,9-10,12-15H2,1H3,(H,28,37)(H,35,36) |
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| InChIKey | QUZYOBBILAUNBX-UHFFFAOYSA-N |
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| XLogP | 1.15 |
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| TPSA | 152.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.00 |
| LogP ≤ 5 | 1.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid (CID 22488459) is 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid is CCOc1ccc(CNC(=O)C2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)COCC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is QUZYOBBILAUNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O6/c1-2-39-18-5-3-17(4-6-18)12-28-24(37)19-13-31(9-10-33(19)22(34)14-38-15-23(35)36)21-11-20(26)29-25(30-21)32-8-7-27-16-32/h3-8,11,16,19H,2,9-10,12-15H2,1H3,(H,28,37)(H,35,36).
What are the key properties of 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 558.00 g/mol, XLogP of 1.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 22488459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).