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

C16H11F2N3O3 — CID 15335214

IUPAC2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile
SMILESC#CC(C)Oc1cc(-n2cc(F)c(=O)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H11F2N3O3/c1-4-9(2)24-14-6-13(11(17)5-10(14)7-19)21-8-12(18)15(22)20(3)16(21)23/h1,5-6,8-9H,2-3H3
InChIKeyNJUWJLNRAYDFRU-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.09
Rot. Bonds3

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

2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile (PubChem CID 15335214) has the molecular formula C16H11F2N3O3 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile
PubChem CID15335214
Molecular FormulaC16H11F2N3O3
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile
SMILESC#CC(C)Oc1cc(-n2cc(F)c(=O)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H11F2N3O3/c1-4-9(2)24-14-6-13(11(17)5-10(14)7-19)21-8-12(18)15(22)20(3)16(21)23/h1,5-6,8-9H,2-3H3
InChIKeyNJUWJLNRAYDFRU-UHFFFAOYSA-N
XLogP1.09
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156716119
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
2-But-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 15335213
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methoxybenzonitrile
CID 15346478
5-Fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15346479
5-Fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile
CID 15346482

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile?
The IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile (CID 15335214) is 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile.
What is the SMILES notation for 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile?
The canonical SMILES for 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile is C#CC(C)Oc1cc(-n2cc(F)c(=O)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile?
The InChIKey is NJUWJLNRAYDFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3/c1-4-9(2)24-14-6-13(11(17)5-10(14)7-19)21-8-12(18)15(22)20(3)16(21)23/h1,5-6,8-9H,2-3H3.
What are the key properties of 2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile?
2-but-3-yn-2-yloxy-5-fluoro-4-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile has a molecular weight of 331.28 g/mol, XLogP of 1.09, 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-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)benzonitrile is sourced from PubChem (CID 15335214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).