(2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide

C21H18F2N4O4 — CID 20595450

IUPAC(2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide
SMILESCNC(=O)/C(=N\OCF)c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F
InChIInChI=1S/C21H18F2N4O4/c1-13-7-3-5-9-15(13)30-20-17(23)21(26-12-25-20)31-16-10-6-4-8-14(16)18(19(28)24-2)27-29-11-22/h3-10,12H,11H2,1-2H3,(H,24,28)/b27-18-
InChIKeyDOASIBNGJMTDFJ-IMRQLAEWSA-N
MW428.40 g/mol
LogP3.90
Rot. Bonds8

About (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide

(2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide (PubChem CID 20595450) has the molecular formula C21H18F2N4O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide
PubChem CID20595450
Molecular FormulaC21H18F2N4O4
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name(2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide
SMILESCNC(=O)/C(=N\OCF)c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F
InChIInChI=1S/C21H18F2N4O4/c1-13-7-3-5-9-15(13)30-20-17(23)21(26-12-25-20)31-16-10-6-4-8-14(16)18(19(28)24-2)27-29-11-22/h3-10,12H,11H2,1-2H3,(H,24,28)/b27-18-
InChIKeyDOASIBNGJMTDFJ-IMRQLAEWSA-N
XLogP3.90
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.90
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 (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide?
The IUPAC name of (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide (CID 20595450) is (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide.
What is the SMILES notation for (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide?
The canonical SMILES for (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide is CNC(=O)/C(=N\OCF)c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F.
What is the InChIKey of (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide?
The InChIKey is DOASIBNGJMTDFJ-IMRQLAEWSA-N. The full InChI is InChI=1S/C21H18F2N4O4/c1-13-7-3-5-9-15(13)30-20-17(23)21(26-12-25-20)31-16-10-6-4-8-14(16)18(19(28)24-2)27-29-11-22/h3-10,12H,11H2,1-2H3,(H,24,28)/b27-18-.
What are the key properties of (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide?
(2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide has a molecular weight of 428.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide is sourced from PubChem (CID 20595450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).