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

C15H12F2N4O4 — CID 22081248

IUPAC(E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(F)c1F
InChIInChI=1S/C15H12F2N4O4/c1-22-20-12(15-21-24-7-6-23-15)9-4-2-3-5-10(9)25-14-11(16)13(17)18-8-19-14/h2-5,8H,6-7H2,1H3/b20-12+
InChIKeyBEOBOTIZZLEIAK-UDWIEESQSA-N
MW350.28 g/mol
LogP2.26
Rot. Bonds5

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

(E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine (PubChem CID 22081248) has the molecular formula C15H12F2N4O4 and a molecular weight of 350.28 g/mol. Its IUPAC name is (E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
PubChem CID22081248
Molecular FormulaC15H12F2N4O4
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name(E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(F)c1F
InChIInChI=1S/C15H12F2N4O4/c1-22-20-12(15-21-24-7-6-23-15)9-4-2-3-5-10(9)25-14-11(16)13(17)18-8-19-14/h2-5,8H,6-7H2,1H3/b20-12+
InChIKeyBEOBOTIZZLEIAK-UDWIEESQSA-N
XLogP2.26
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The IUPAC name of (E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine (CID 22081248) is (E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The canonical SMILES for (E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine is CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(F)c1F.
What is the InChIKey of (E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The InChIKey is BEOBOTIZZLEIAK-UDWIEESQSA-N. The full InChI is InChI=1S/C15H12F2N4O4/c1-22-20-12(15-21-24-7-6-23-15)9-4-2-3-5-10(9)25-14-11(16)13(17)18-8-19-14/h2-5,8H,6-7H2,1H3/b20-12+.
What are the key properties of (E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
(E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine has a molecular weight of 350.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine is sourced from PubChem (CID 22081248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).