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

C23H22FN5O4 — CID 20666315

IUPAC(E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NCCON1)c1ccccc1Oc1ncnc(Oc2cccc(C)c2C)c1F
InChIInChI=1S/C23H22FN5O4/c1-14-7-6-10-17(15(14)2)32-22-19(24)23(27-13-26-22)33-18-9-5-4-8-16(18)20(28-30-3)21-25-11-12-31-29-21/h4-10,13H,11-12H2,1-3H3,(H,25,29)/b28-20+
InChIKeyKQERIUXZZDENOJ-VFCFBJKWSA-N
MW451.46 g/mol
LogP4.10
Rot. Bonds7

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

(E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine (PubChem CID 20666315) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
PubChem CID20666315
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name(E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NCCON1)c1ccccc1Oc1ncnc(Oc2cccc(C)c2C)c1F
InChIInChI=1S/C23H22FN5O4/c1-14-7-6-10-17(15(14)2)32-22-19(24)23(27-13-26-22)33-18-9-5-4-8-16(18)20(28-30-3)21-25-11-12-31-29-21/h4-10,13H,11-12H2,1-3H3,(H,25,29)/b28-20+
InChIKeyKQERIUXZZDENOJ-VFCFBJKWSA-N
XLogP4.10
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.10
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 (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine (CID 20666315) is (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine is CO/N=C(/C1=NCCON1)c1ccccc1Oc1ncnc(Oc2cccc(C)c2C)c1F.
What is the InChIKey of (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The InChIKey is KQERIUXZZDENOJ-VFCFBJKWSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-14-7-6-10-17(15(14)2)32-22-19(24)23(27-13-26-22)33-18-9-5-4-8-16(18)20(28-30-3)21-25-11-12-31-29-21/h4-10,13H,11-12H2,1-3H3,(H,25,29)/b28-20+.
What are the key properties of (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
(E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine has a molecular weight of 451.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine is sourced from PubChem (CID 20666315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).