2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide

C20H17F2N5O6 — CID 20595448

IUPAC2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide
SMILESCNC(=O)C(NOCF)c1ccccc1Oc1ncnc(Oc2ccccc2[N+](=O)[O-])c1F
InChIInChI=1S/C20H17F2N5O6/c1-23-18(28)17(26-31-10-21)12-6-2-4-8-14(12)32-19-16(22)20(25-11-24-19)33-15-9-5-3-7-13(15)27(29)30/h2-9,11,17,26H,10H2,1H3,(H,23,28)
InChIKeyYJXUSPGBIXETTN-UHFFFAOYSA-N
MW461.38 g/mol
LogP3.34
Rot. Bonds10

About 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide

2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide (PubChem CID 20595448) has the molecular formula C20H17F2N5O6 and a molecular weight of 461.38 g/mol. Its IUPAC name is 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide
PubChem CID20595448
Molecular FormulaC20H17F2N5O6
Molecular Weight461.38 g/mol
Exact Mass461.11
IUPAC Name2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide
SMILESCNC(=O)C(NOCF)c1ccccc1Oc1ncnc(Oc2ccccc2[N+](=O)[O-])c1F
InChIInChI=1S/C20H17F2N5O6/c1-23-18(28)17(26-31-10-21)12-6-2-4-8-14(12)32-19-16(22)20(25-11-24-19)33-15-9-5-3-7-13(15)27(29)30/h2-9,11,17,26H,10H2,1H3,(H,23,28)
InChIKeyYJXUSPGBIXETTN-UHFFFAOYSA-N
XLogP3.34
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-methyl-6-(2-nitrophenoxy)pyrimidine
CID 20595468
5-ethyl-N-methyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80875427
(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
5-methyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80875420
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
(1R)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanol
CID 63374530
(1S)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanol
CID 78941827
1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 61032159
(1R)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 63370153
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
1-(2,5-difluorophenyl)-2-(2-nitrophenoxy)ethanol
CID 109412945

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide?
The IUPAC name of 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide (CID 20595448) is 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide.
What is the SMILES notation for 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide?
The canonical SMILES for 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide is CNC(=O)C(NOCF)c1ccccc1Oc1ncnc(Oc2ccccc2[N+](=O)[O-])c1F.
What is the InChIKey of 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide?
The InChIKey is YJXUSPGBIXETTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O6/c1-23-18(28)17(26-31-10-21)12-6-2-4-8-14(12)32-19-16(22)20(25-11-24-19)33-15-9-5-3-7-13(15)27(29)30/h2-9,11,17,26H,10H2,1H3,(H,23,28).
What are the key properties of 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide?
2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide has a molecular weight of 461.38 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethoxyamino)-2-[2-[5-fluoro-6-(2-nitrophenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide is sourced from PubChem (CID 20595448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).