About 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 146940697) has the molecular formula C27H29FN4O3
and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile |
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| PubChem CID | 146940697 |
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| Molecular Formula | C27H29FN4O3 |
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| Molecular Weight | 476.55 g/mol |
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| Exact Mass | 476.22 |
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| IUPAC Name | 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile |
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| SMILES | COCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(C)CC3)n(C)c2=O)cc1 |
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| InChI | InChI=1S/C27H29FN4O3/c1-18-10-12-32(13-11-18)27-30-25(20-4-5-21(17-29)23(28)16-20)24(26(33)31(27)2)19-6-8-22(9-7-19)35-15-14-34-3/h4-9,16,18H,10-15H2,1-3H3 |
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| InChIKey | AGUUBDVQFDWKIY-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 80.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.55 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile (CID 146940697) is 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile is COCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(C)CC3)n(C)c2=O)cc1.
What is the InChIKey of 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is AGUUBDVQFDWKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-10-12-32(13-11-18)27-30-25(20-4-5-21(17-29)23(28)16-20)24(26(33)31(27)2)19-6-8-22(9-7-19)35-15-14-34-3/h4-9,16,18H,10-15H2,1-3H3.
What are the key properties of 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 476.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 146940697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).