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

C18H18F2N4O5 — CID 11133303

IUPAC(E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1nccc(OC(CF)CF)n1
InChIInChI=1S/C18H18F2N4O5/c1-25-23-16(17-24-27-9-8-26-17)13-4-2-3-5-14(13)29-18-21-7-6-15(22-18)28-12(10-19)11-20/h2-7,12H,8-11H2,1H3/b23-16+
InChIKeyYUIOOGGTZAGJJC-XQNSMLJCSA-N
MW408.36 g/mol
LogP2.67
Rot. Bonds9

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

(E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine (PubChem CID 11133303) has the molecular formula C18H18F2N4O5 and a molecular weight of 408.36 g/mol. Its IUPAC name is (E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
PubChem CID11133303
Molecular FormulaC18H18F2N4O5
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name(E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1nccc(OC(CF)CF)n1
InChIInChI=1S/C18H18F2N4O5/c1-25-23-16(17-24-27-9-8-26-17)13-4-2-3-5-14(13)29-18-21-7-6-15(22-18)28-12(10-19)11-20/h2-7,12H,8-11H2,1H3/b23-16+
InChIKeyYUIOOGGTZAGJJC-XQNSMLJCSA-N
XLogP2.67
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.67
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-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The IUPAC name of (E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine (CID 11133303) is (E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The canonical SMILES for (E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine is CO/N=C(/C1=NOCCO1)c1ccccc1Oc1nccc(OC(CF)CF)n1.
What is the InChIKey of (E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The InChIKey is YUIOOGGTZAGJJC-XQNSMLJCSA-N. The full InChI is InChI=1S/C18H18F2N4O5/c1-25-23-16(17-24-27-9-8-26-17)13-4-2-3-5-14(13)29-18-21-7-6-15(22-18)28-12(10-19)11-20/h2-7,12H,8-11H2,1H3/b23-16+.
What are the key properties of (E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
(E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine has a molecular weight of 408.36 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine is sourced from PubChem (CID 11133303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).