(Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine

C23H20FN5O4 — CID 20666314

IUPAC(Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
SMILESC=Cc1ccccc1Oc1ncnc(Oc2ccccc2/C(=N/OC)C2=NCCON2)c1F
InChIInChI=1S/C23H20FN5O4/c1-3-15-8-4-6-10-17(15)32-22-19(24)23(27-14-26-22)33-18-11-7-5-9-16(18)20(28-30-2)21-25-12-13-31-29-21/h3-11,14H,1,12-13H2,2H3,(H,25,29)/b28-20-
InChIKeyFGUOMVKWPLEHCL-RRAHZORUSA-N
MW449.44 g/mol
LogP4.13
Rot. Bonds8

About (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine

(Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine (PubChem CID 20666314) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
PubChem CID20666314
Molecular FormulaC23H20FN5O4
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name(Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
SMILESC=Cc1ccccc1Oc1ncnc(Oc2ccccc2/C(=N/OC)C2=NCCON2)c1F
InChIInChI=1S/C23H20FN5O4/c1-3-15-8-4-6-10-17(15)32-22-19(24)23(27-14-26-22)33-18-11-7-5-9-16(18)20(28-30-2)21-25-12-13-31-29-21/h3-11,14H,1,12-13H2,2H3,(H,25,29)/b28-20-
InChIKeyFGUOMVKWPLEHCL-RRAHZORUSA-N
XLogP4.13
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The IUPAC name of (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine (CID 20666314) is (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine.
What is the SMILES notation for (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The canonical SMILES for (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine is C=Cc1ccccc1Oc1ncnc(Oc2ccccc2/C(=N/OC)C2=NCCON2)c1F.
What is the InChIKey of (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The InChIKey is FGUOMVKWPLEHCL-RRAHZORUSA-N. The full InChI is InChI=1S/C23H20FN5O4/c1-3-15-8-4-6-10-17(15)32-22-19(24)23(27-14-26-22)33-18-11-7-5-9-16(18)20(28-30-2)21-25-12-13-31-29-21/h3-11,14H,1,12-13H2,2H3,(H,25,29)/b28-20-.
What are the key properties of (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
(Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine has a molecular weight of 449.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine is sourced from PubChem (CID 20666314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).