5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

C18H16F4N4O4 — CID 91226668

IUPAC5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCONC(C)=C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C18H16F4N4O4/c1-9(24-29-4)10(2)30-14-6-13(12(19)5-11(14)8-23)26-16(27)7-15(18(20,21)22)25(3)17(26)28/h5-7,24H,1-4H3
InChIKeyPLBRPKVCPWXTHQ-UHFFFAOYSA-N
MW428.34 g/mol
LogP2.35
Rot. Bonds5

About 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 91226668) has the molecular formula C18H16F4N4O4 and a molecular weight of 428.34 g/mol. Its IUPAC name is 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID91226668
Molecular FormulaC18H16F4N4O4
Molecular Weight428.34 g/mol
Exact Mass428.11
IUPAC Name5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCONC(C)=C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C18H16F4N4O4/c1-9(24-29-4)10(2)30-14-6-13(12(19)5-11(14)8-23)26-16(27)7-15(18(20,21)22)25(3)17(26)28/h5-7,24H,1-4H3
InChIKeyPLBRPKVCPWXTHQ-UHFFFAOYSA-N
XLogP2.35
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 91226668) is 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is CONC(C)=C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is PLBRPKVCPWXTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O4/c1-9(24-29-4)10(2)30-14-6-13(12(19)5-11(14)8-23)26-16(27)7-15(18(20,21)22)25(3)17(26)28/h5-7,24H,1-4H3.
What are the key properties of 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 428.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 91226668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).