About 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine
4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine (PubChem CID 158722524) has the molecular formula C24H28FN7O
and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine |
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| PubChem CID | 158722524 |
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| Molecular Formula | C24H28FN7O |
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| Molecular Weight | 449.53 g/mol |
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| Exact Mass | 449.23 |
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| IUPAC Name | 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine |
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| SMILES | CCC(C)(C)c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(F)c3OC)nc(N)n2)n1 |
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| InChI | InChI=1S/C24H28FN7O/c1-5-24(2,3)21-11-6-8-15(29-21)13-28-14-20(32-27)19-12-18(30-23(26)31-19)16-9-7-10-17(25)22(16)33-4/h6-12,14H,5,13,27H2,1-4H3,(H2,26,30,31)/b28-14+,32-20? |
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| InChIKey | UEKJSAMANRZDJP-DWFHRGSSSA-N |
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| XLogP | 3.89 |
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| TPSA | 124.66 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 | 33 |
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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 | 449.53 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine (CID 158722524) is 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine is CCC(C)(C)c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(F)c3OC)nc(N)n2)n1.
What is the InChIKey of 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine?
The InChIKey is UEKJSAMANRZDJP-DWFHRGSSSA-N. The full InChI is InChI=1S/C24H28FN7O/c1-5-24(2,3)21-11-6-8-15(29-21)13-28-14-20(32-27)19-12-18(30-23(26)31-19)16-9-7-10-17(25)22(16)33-4/h6-12,14H,5,13,27H2,1-4H3,(H2,26,30,31)/b28-14+,32-20?.
What are the key properties of 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine?
4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine has a molecular weight of 449.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyphenyl)-6-[2-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-amine is sourced from PubChem (CID 158722524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).