About ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate
ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate (PubChem CID 57460924) has the molecular formula C36H37N3O4
and a molecular weight of 575.71 g/mol. Its IUPAC name is ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate |
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| PubChem CID | 57460924 |
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| Molecular Formula | C36H37N3O4 |
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| Molecular Weight | 575.71 g/mol |
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| Exact Mass | 575.28 |
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| IUPAC Name | ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate |
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| SMILES | CCCc1nc(CC)n(-c2ccc(OC3(C(=O)OCC)CCC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1 |
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| InChI | InChI=1S/C36H37N3O4/c1-4-10-32-31(23-25-13-15-26(16-14-25)30-12-8-7-11-27(30)24-37)34(40)39(33(5-2)38-32)28-17-19-29(20-18-28)43-36(21-9-22-36)35(41)42-6-3/h7-8,11-20H,4-6,9-10,21-23H2,1-3H3 |
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| InChIKey | RFYLKLUFUQHIFF-UHFFFAOYSA-N |
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| XLogP | 6.74 |
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| TPSA | 94.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.71 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate (CID 57460924) is ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate is CCCc1nc(CC)n(-c2ccc(OC3(C(=O)OCC)CCC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate?
The InChIKey is RFYLKLUFUQHIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-4-10-32-31(23-25-13-15-26(16-14-25)30-12-8-7-11-27(30)24-37)34(40)39(33(5-2)38-32)28-17-19-29(20-18-28)43-36(21-9-22-36)35(41)42-6-3/h7-8,11-20H,4-6,9-10,21-23H2,1-3H3.
What are the key properties of ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate?
ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 57460924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).