About (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine
(Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine (PubChem CID 20691394) has the molecular formula C22H18ClFN4O4
and a molecular weight of 456.86 g/mol. Its IUPAC name is (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine.
Molecular Properties
| Compound Name | (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine |
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| PubChem CID | 20691394 |
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| Molecular Formula | C22H18ClFN4O4 |
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| Molecular Weight | 456.86 g/mol |
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| Exact Mass | 456.10 |
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| IUPAC Name | (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine |
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| SMILES | CO/N=C(\C1=NOCCC1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F |
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| InChI | InChI=1S/C22H18ClFN4O4/c1-29-28-20(16-9-6-12-30-27-16)14-7-2-4-10-17(14)31-21-19(24)22(26-13-25-21)32-18-11-5-3-8-15(18)23/h2-5,7-8,10-11,13H,6,9,12H2,1H3/b28-20- |
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| InChIKey | NXZFNUJXZWJNDT-RRAHZORUSA-N |
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| XLogP | 5.37 |
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| TPSA | 87.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 456.86 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine?
The IUPAC name of (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine (CID 20691394) is (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine.
What is the SMILES notation for (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine?
The canonical SMILES for (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine is CO/N=C(\C1=NOCCC1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.
What is the InChIKey of (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine?
The InChIKey is NXZFNUJXZWJNDT-RRAHZORUSA-N. The full InChI is InChI=1S/C22H18ClFN4O4/c1-29-28-20(16-9-6-12-30-27-16)14-7-2-4-10-17(14)31-21-19(24)22(26-13-25-21)32-18-11-5-3-8-15(18)23/h2-5,7-8,10-11,13H,6,9,12H2,1H3/b28-20-.
What are the key properties of (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine?
(Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine has a molecular weight of 456.86 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine is sourced from PubChem (CID 20691394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).