2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide

C21H17ClF2N4O4 — CID 72621798

IUPAC2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccc(F)cc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H17ClF2N4O4/c1-11-14(22)5-4-6-15(11)31-20-17(24)21(27-10-26-20)32-16-9-12(23)7-8-13(16)18(28-30-3)19(29)25-2/h4-10H,1-3H3,(H,25,29)
InChIKeyOAPGUGGMZSJFDM-UHFFFAOYSA-N
MW462.84 g/mol
LogP4.40
Rot. Bonds7

About 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide

2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 72621798) has the molecular formula C21H17ClF2N4O4 and a molecular weight of 462.84 g/mol. Its IUPAC name is 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide
PubChem CID72621798
Molecular FormulaC21H17ClF2N4O4
Molecular Weight462.84 g/mol
Exact Mass462.09
IUPAC Name2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccc(F)cc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H17ClF2N4O4/c1-11-14(22)5-4-6-15(11)31-20-17(24)21(27-10-26-20)32-16-9-12(23)7-8-13(16)18(28-30-3)19(29)25-2/h4-10H,1-3H3,(H,25,29)
InChIKeyOAPGUGGMZSJFDM-UHFFFAOYSA-N
XLogP4.40
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide (CID 72621798) is 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)C(=NOC)c1ccc(F)cc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F.
What is the InChIKey of 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is OAPGUGGMZSJFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O4/c1-11-14(22)5-4-6-15(11)31-20-17(24)21(27-10-26-20)32-16-9-12(23)7-8-13(16)18(28-30-3)19(29)25-2/h4-10H,1-3H3,(H,25,29).
What are the key properties of 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 462.84 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 72621798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).