(E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine

C21H16ClFN4O5 — CID 90388890

IUPAC(E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine
SMILESCO/N=C/C1=NOCC(c2ccccc2Oc2ncnc(Oc3ccccc3Cl)c2F)O1
InChIInChI=1S/C21H16ClFN4O5/c1-28-26-10-18-27-29-11-17(30-18)13-6-2-4-8-15(13)31-20-19(23)21(25-12-24-20)32-16-9-5-3-7-14(16)22/h2-10,12,17H,11H2,1H3/b26-10+
InChIKeyZSCKIDRGLCRPMC-NSKAYECMSA-N
MW458.83 g/mol
LogP4.89
Rot. Bonds7

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

(E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine (PubChem CID 90388890) has the molecular formula C21H16ClFN4O5 and a molecular weight of 458.83 g/mol. Its IUPAC name is (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine
PubChem CID90388890
Molecular FormulaC21H16ClFN4O5
Molecular Weight458.83 g/mol
Exact Mass458.08
IUPAC Name(E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine
SMILESCO/N=C/C1=NOCC(c2ccccc2Oc2ncnc(Oc3ccccc3Cl)c2F)O1
InChIInChI=1S/C21H16ClFN4O5/c1-28-26-10-18-27-29-11-17(30-18)13-6-2-4-8-15(13)31-20-19(23)21(25-12-24-20)32-16-9-5-3-7-14(16)22/h2-10,12,17H,11H2,1H3/b26-10+
InChIKeyZSCKIDRGLCRPMC-NSKAYECMSA-N
XLogP4.89
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 54.89
H-Bond Donors ≤ 50
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'}

Analyze (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine (CID 90388890) is (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine is CO/N=C/C1=NOCC(c2ccccc2Oc2ncnc(Oc3ccccc3Cl)c2F)O1.
What is the InChIKey of (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine?
The InChIKey is ZSCKIDRGLCRPMC-NSKAYECMSA-N. The full InChI is InChI=1S/C21H16ClFN4O5/c1-28-26-10-18-27-29-11-17(30-18)13-6-2-4-8-15(13)31-20-19(23)21(25-12-24-20)32-16-9-5-3-7-14(16)22/h2-10,12,17H,11H2,1H3/b26-10+.
What are the key properties of (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine?
(E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine has a molecular weight of 458.83 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-5,6-dihydro-1,4,2-dioxazin-3-yl]-N-methoxymethanimine is sourced from PubChem (CID 90388890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).