5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

C15H10F4N4O3 — CID 15389859

IUPAC5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H10F4N4O3/c1-22-12(15(17,18)19)5-13(24)23(14(22)25)11-4-9(7-21-26-2)8(6-20)3-10(11)16/h3-5,7H,1-2H3/b21-7+
InChIKeyAXSXPFDVTXGQBX-QPSGOUHRSA-N
MW370.26 g/mol
LogP1.55
Rot. Bonds3

About 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 15389859) has the molecular formula C15H10F4N4O3 and a molecular weight of 370.26 g/mol. Its IUPAC name is 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID15389859
Molecular FormulaC15H10F4N4O3
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H10F4N4O3/c1-22-12(15(17,18)19)5-13(24)23(14(22)25)11-4-9(7-21-26-2)8(6-20)3-10(11)16/h3-5,7H,1-2H3/b21-7+
InChIKeyAXSXPFDVTXGQBX-QPSGOUHRSA-N
XLogP1.55
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
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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Related Compounds

2,5-Difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 11198319
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methylbenzonitrile
CID 11483794
4-(3,4-Dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile
CID 15346477
5-Fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 15545062
4-[3-Ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile
CID 18686642
3-Fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 19039296
4-[3,5-Dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile
CID 19039307
3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20661990
2-(2-Chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile
CID 20665933
2-(2-Chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 20665934
2-(Bromomethyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 22251779
5-Fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 22251784

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 15389859) is 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is CO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is AXSXPFDVTXGQBX-QPSGOUHRSA-N. The full InChI is InChI=1S/C15H10F4N4O3/c1-22-12(15(17,18)19)5-13(24)23(14(22)25)11-4-9(7-21-26-2)8(6-20)3-10(11)16/h3-5,7H,1-2H3/b21-7+.
What are the key properties of 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 370.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 15389859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).