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

C15H12ClFN4O3 — CID 20726130

IUPAC1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine
SMILESC/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Cl)c1F
InChIInChI=1S/C15H12ClFN4O3/c1-18-12(15-21-23-7-6-22-15)9-4-2-3-5-10(9)24-14-11(17)13(16)19-8-20-14/h2-5,8H,6-7H2,1H3/b18-12-
InChIKeyJLMILHNLIIWTCL-PDGQHHTCSA-N
MW350.74 g/mol
LogP2.84
Rot. Bonds4

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

1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine (PubChem CID 20726130) has the molecular formula C15H12ClFN4O3 and a molecular weight of 350.74 g/mol. Its IUPAC name is 1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine.

Molecular Properties

Compound Name1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine
PubChem CID20726130
Molecular FormulaC15H12ClFN4O3
Molecular Weight350.74 g/mol
Exact Mass350.06
IUPAC Name1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine
SMILESC/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Cl)c1F
InChIInChI=1S/C15H12ClFN4O3/c1-18-12(15-21-23-7-6-22-15)9-4-2-3-5-10(9)24-14-11(17)13(16)19-8-20-14/h2-5,8H,6-7H2,1H3/b18-12-
InChIKeyJLMILHNLIIWTCL-PDGQHHTCSA-N
XLogP2.84
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine?
The IUPAC name of 1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine (CID 20726130) is 1-[2-(6-chloro-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-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine?
The canonical SMILES for 1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine is C/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Cl)c1F.
What is the InChIKey of 1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine?
The InChIKey is JLMILHNLIIWTCL-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H12ClFN4O3/c1-18-12(15-21-23-7-6-22-15)9-4-2-3-5-10(9)24-14-11(17)13(16)19-8-20-14/h2-5,8H,6-7H2,1H3/b18-12-.
What are the key properties of 1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine?
1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine has a molecular weight of 350.74 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine is sourced from PubChem (CID 20726130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).