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

C21H16ClFN4O4 — CID 10275184

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

1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine (PubChem CID 10275184) has the molecular formula C21H16ClFN4O4 and a molecular weight of 442.83 g/mol. Its IUPAC name is 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine.

Molecular Properties

• Compound Name: 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine
• PubChem CID: 10275184
• Molecular Formula: C21H16ClFN4O4
• Molecular Weight: 442.83 g/mol
• Exact Mass: 442.08
• IUPAC Name: 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine
• SMILES: C/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
• InChI: InChI=1S/C21H16ClFN4O4/c1-24-18(21-27-29-11-10-28-21)13-6-2-4-8-15(13)30-19-17(23)20(26-12-25-19)31-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b24-18-
• InChIKey: YUMJRXVHZKZVIF-MOHJPFBDSA-N
• XLogP: 4.63
• TPSA: 87.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.83
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine?

The IUPAC name of 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine (CID 10275184) is 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine.

What is the SMILES notation for 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine?

The canonical SMILES for 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine is C/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.

What is the InChIKey of 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine?

The InChIKey is YUMJRXVHZKZVIF-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H16ClFN4O4/c1-24-18(21-27-29-11-10-28-21)13-6-2-4-8-15(13)30-19-17(23)20(26-12-25-19)31-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b24-18-.

What are the key properties of 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine?

1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine has a molecular weight of 442.83 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine is sourced from PubChem (CID 10275184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).