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

C17H15F4N3O3 — CID 22719452

IUPAC2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCCCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C17H15F4N3O3/c1-3-4-5-27-13-7-12(11(18)6-10(13)9-22)24-15(25)8-14(17(19,20)21)23(2)16(24)26/h6-8H,3-5H2,1-2H3
InChIKeyQMEKDQNAXUBUPE-UHFFFAOYSA-N
MW385.32 g/mol
LogP2.74
Rot. Bonds5

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

2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 22719452) has the molecular formula C17H15F4N3O3 and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID22719452
Molecular FormulaC17H15F4N3O3
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC Name2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCCCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C17H15F4N3O3/c1-3-4-5-27-13-7-12(11(18)6-10(13)9-22)24-15(25)8-14(17(19,20)21)23(2)16(24)26/h6-8H,3-5H2,1-2H3
InChIKeyQMEKDQNAXUBUPE-UHFFFAOYSA-N
XLogP2.74
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 22719452) is 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is CCCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is QMEKDQNAXUBUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O3/c1-3-4-5-27-13-7-12(11(18)6-10(13)9-22)24-15(25)8-14(17(19,20)21)23(2)16(24)26/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 385.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 22719452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).