About 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118490066) has the molecular formula C26H28FN5O3
and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile |
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| PubChem CID | 118490066 |
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| Molecular Formula | C26H28FN5O3 |
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| Molecular Weight | 477.54 g/mol |
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| Exact Mass | 477.22 |
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| IUPAC Name | 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile |
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| SMILES | CN(CC1CCNC1)c1nc(-c2ccc(C#N)cc2)c(-c2ccc(OCCO)c(F)c2)c(=O)n1C |
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| InChI | InChI=1S/C26H28FN5O3/c1-31(16-18-9-10-29-15-18)26-30-24(19-5-3-17(14-28)4-6-19)23(25(34)32(26)2)20-7-8-22(21(27)13-20)35-12-11-33/h3-8,13,18,29,33H,9-12,15-16H2,1-2H3 |
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| InChIKey | BQEUBCQZZOAWMY-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 103.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 477.54 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile (CID 118490066) is 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile is CN(CC1CCNC1)c1nc(-c2ccc(C#N)cc2)c(-c2ccc(OCCO)c(F)c2)c(=O)n1C.
What is the InChIKey of 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is BQEUBCQZZOAWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-31(16-18-9-10-29-15-18)26-30-24(19-5-3-17(14-28)4-6-19)23(25(34)32(26)2)20-7-8-22(21(27)13-20)35-12-11-33/h3-8,13,18,29,33H,9-12,15-16H2,1-2H3.
What are the key properties of 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile?
4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 477.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118490066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).