(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine

C22H19FN4O5 — CID 21360952

IUPAC(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F
InChIInChI=1S/C22H19FN4O5/c1-14-7-3-5-9-16(14)31-20-18(23)21(25-13-24-20)32-17-10-6-4-8-15(17)19(26-28-2)22-27-30-12-11-29-22/h3-10,13H,11-12H2,1-2H3/b26-19+
InChIKeyLDKQREVYRFJAQN-LGUFXXKBSA-N
MW438.42 g/mol
LogP4.22
Rot. Bonds7

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

(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine (PubChem CID 21360952) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
PubChem CID21360952
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F
InChIInChI=1S/C22H19FN4O5/c1-14-7-3-5-9-16(14)31-20-18(23)21(25-13-24-20)32-17-10-6-4-8-15(17)19(26-28-2)22-27-30-12-11-29-22/h3-10,13H,11-12H2,1-2H3/b26-19+
InChIKeyLDKQREVYRFJAQN-LGUFXXKBSA-N
XLogP4.22
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.22
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine (CID 21360952) is (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine is CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F.
What is the InChIKey of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The InChIKey is LDKQREVYRFJAQN-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-14-7-3-5-9-16(14)31-20-18(23)21(25-13-24-20)32-17-10-6-4-8-15(17)19(26-28-2)22-27-30-12-11-29-22/h3-10,13H,11-12H2,1-2H3/b26-19+.
What are the key properties of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine has a molecular weight of 438.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine is sourced from PubChem (CID 21360952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).