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

C21H17FN4O5 — CID 22081249

IUPAC(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2)c1F
InChIInChI=1S/C21H17FN4O5/c1-27-25-18(21-26-29-12-11-28-21)15-9-5-6-10-16(15)31-20-17(22)19(23-13-24-20)30-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b25-18+
InChIKeyLSSIGTYXRRCBHG-XIEYBQDHSA-N
MW424.39 g/mol
LogP3.91
Rot. Bonds7

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

(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine (PubChem CID 22081249) has the molecular formula C21H17FN4O5 and a molecular weight of 424.39 g/mol. Its IUPAC name is (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-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-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine
PubChem CID22081249
Molecular FormulaC21H17FN4O5
Molecular Weight424.39 g/mol
Exact Mass424.12
IUPAC Name(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2)c1F
InChIInChI=1S/C21H17FN4O5/c1-27-25-18(21-26-29-12-11-28-21)15-9-5-6-10-16(15)31-20-17(22)19(23-13-24-20)30-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b25-18+
InChIKeyLSSIGTYXRRCBHG-XIEYBQDHSA-N
XLogP3.91
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.91
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-phenoxypyrimidin-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-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine (CID 22081249) is (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-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-phenoxypyrimidin-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-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine is CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2)c1F.
What is the InChIKey of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine?
The InChIKey is LSSIGTYXRRCBHG-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H17FN4O5/c1-27-25-18(21-26-29-12-11-28-21)15-9-5-6-10-16(15)31-20-17(22)19(23-13-24-20)30-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b25-18+.
What are the key properties of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine?
(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine has a molecular weight of 424.39 g/mol, XLogP of 3.91, 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-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine is sourced from PubChem (CID 22081249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).