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

C17H11F4N3O3 — CID 22719462

IUPAC2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESC#CC(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C17H11F4N3O3/c1-4-9(2)27-13-6-12(11(18)5-10(13)8-22)24-15(25)7-14(17(19,20)21)23(3)16(24)26/h1,5-7,9H,2-3H3
InChIKeyZGZPSJLQHPAYIR-UHFFFAOYSA-N
MW381.29 g/mol
LogP1.97
Rot. Bonds3

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

2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 22719462) has the molecular formula C17H11F4N3O3 and a molecular weight of 381.29 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID22719462
Molecular FormulaC17H11F4N3O3
Molecular Weight381.29 g/mol
Exact Mass381.07
IUPAC Name2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESC#CC(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C17H11F4N3O3/c1-4-9(2)27-13-6-12(11(18)5-10(13)8-22)24-15(25)7-14(17(19,20)21)23(3)16(24)26/h1,5-7,9H,2-3H3
InChIKeyZGZPSJLQHPAYIR-UHFFFAOYSA-N
XLogP1.97
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 22719462) is 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is C#CC(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is ZGZPSJLQHPAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3/c1-4-9(2)27-13-6-12(11(18)5-10(13)8-22)24-15(25)7-14(17(19,20)21)23(3)16(24)26/h1,5-7,9H,2-3H3.
What are the key properties of 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 381.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxy-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 22719462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).