2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile

C15H9F2N3O3 — CID 15335213

IUPAC2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile
SMILESC#CC(C)Oc1cc(-n2cc(F)c(=O)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C15H9F2N3O3/c1-3-8(2)23-13-5-12(10(16)4-9(13)6-18)20-7-11(17)14(21)19-15(20)22/h1,4-5,7-8H,2H3,(H,19,21,22)
InChIKeyCJXZVEUPSGJAFS-UHFFFAOYSA-N
MW317.25 g/mol
LogP1.08
Rot. Bonds3

About 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile

2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile (PubChem CID 15335213) has the molecular formula C15H9F2N3O3 and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile
PubChem CID15335213
Molecular FormulaC15H9F2N3O3
Molecular Weight317.25 g/mol
Exact Mass317.06
IUPAC Name2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile
SMILESC#CC(C)Oc1cc(-n2cc(F)c(=O)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C15H9F2N3O3/c1-3-8(2)23-13-5-12(10(16)4-9(13)6-18)20-7-11(17)14(21)19-15(20)22/h1,4-5,7-8H,2H3,(H,19,21,22)
InChIKeyCJXZVEUPSGJAFS-UHFFFAOYSA-N
XLogP1.08
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
2-(2,6-Difluorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716032
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156716119
2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
CID 166510860
3-[5-ethoxy-4-(1-ethynyl)-2-fluorophenyl]-1-methyl-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 10937183
5-Fluoro-2-(4-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 11037471
3-{5-Ethoxy-2-fluoro-4-[2-(trimethylsilyl)-1-ethynyl]phenyl}-1-methyl-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 11102020
2-But-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
CID 11808805
4-[2,4-Dioxo-6-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 11823660
2-But-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)pyridin-1-yl]benzonitrile
CID 13007164

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile?
The IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile (CID 15335213) is 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile.
What is the SMILES notation for 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile?
The canonical SMILES for 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile is C#CC(C)Oc1cc(-n2cc(F)c(=O)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile?
The InChIKey is CJXZVEUPSGJAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O3/c1-3-8(2)23-13-5-12(10(16)4-9(13)6-18)20-7-11(17)14(21)19-15(20)22/h1,4-5,7-8H,2H3,(H,19,21,22).
What are the key properties of 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile?
2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile has a molecular weight of 317.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile is sourced from PubChem (CID 15335213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).