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

C21H16Cl2FN5O4 — CID 10896290

IUPAC(E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine
SMILESCO/N=C(/C1=NCCON1)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2Cl)c1F
InChIInChI=1S/C21H16Cl2FN5O4/c1-30-28-18(19-25-9-10-31-29-19)12-5-2-3-7-14(12)32-20-17(24)21(27-11-26-20)33-15-8-4-6-13(22)16(15)23/h2-8,11H,9-10H2,1H3,(H,25,29)/b28-18+
InChIKeyFFTYBQUJCWTLNP-MTDXEUNCSA-N
MW492.29 g/mol
LogP4.79
Rot. Bonds7

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

(E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine (PubChem CID 10896290) has the molecular formula C21H16Cl2FN5O4 and a molecular weight of 492.29 g/mol. Its IUPAC name is (E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine
PubChem CID10896290
Molecular FormulaC21H16Cl2FN5O4
Molecular Weight492.29 g/mol
Exact Mass491.06
IUPAC Name(E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine
SMILESCO/N=C(/C1=NCCON1)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2Cl)c1F
InChIInChI=1S/C21H16Cl2FN5O4/c1-30-28-18(19-25-9-10-31-29-19)12-5-2-3-7-14(12)32-20-17(24)21(27-11-26-20)33-15-8-4-6-13(22)16(15)23/h2-8,11H,9-10H2,1H3,(H,25,29)/b28-18+
InChIKeyFFTYBQUJCWTLNP-MTDXEUNCSA-N
XLogP4.79
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.29
LogP ≤ 54.79
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-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine?
The IUPAC name of (E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine (CID 10896290) is (E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine?
The canonical SMILES for (E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine is CO/N=C(/C1=NCCON1)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2Cl)c1F.
What is the InChIKey of (E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine?
The InChIKey is FFTYBQUJCWTLNP-MTDXEUNCSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O4/c1-30-28-18(19-25-9-10-31-29-19)12-5-2-3-7-14(12)32-20-17(24)21(27-11-26-20)33-15-8-4-6-13(22)16(15)23/h2-8,11H,9-10H2,1H3,(H,25,29)/b28-18+.
What are the key properties of (E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine?
(E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine has a molecular weight of 492.29 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[6-(2,3-dichlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine is sourced from PubChem (CID 10896290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).