3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H8ClF4N3O4 — CID 22610945

IUPAC3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCOn1c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc(Cl)c1=O
InChIInChI=1S/C14H8ClF4N3O4/c1-3-4-26-22-11(8(16)5-7(15)12(22)24)21-10(23)6-9(14(17,18)19)20(2)13(21)25/h1,5-6H,4H2,2H3
InChIKeyQAVGRPAZRJHNMM-UHFFFAOYSA-N
MW393.68 g/mol
LogP0.57
Rot. Bonds3

About 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 22610945) has the molecular formula C14H8ClF4N3O4 and a molecular weight of 393.68 g/mol. Its IUPAC name is 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID22610945
Molecular FormulaC14H8ClF4N3O4
Molecular Weight393.68 g/mol
Exact Mass393.01
IUPAC Name3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCOn1c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc(Cl)c1=O
InChIInChI=1S/C14H8ClF4N3O4/c1-3-4-26-22-11(8(16)5-7(15)12(22)24)21-10(23)6-9(14(17,18)19)20(2)13(21)25/h1,5-6H,4H2,2H3
InChIKeyQAVGRPAZRJHNMM-UHFFFAOYSA-N
XLogP0.57
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.68
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18506656
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-prop-2-ynylbenzenecarbothioamide
CID 139895943
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57052429
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
3-ethoxy-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 162575860
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 22610945) is 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C#CCOn1c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc(Cl)c1=O.
What is the InChIKey of 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QAVGRPAZRJHNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF4N3O4/c1-3-4-26-22-11(8(16)5-7(15)12(22)24)21-10(23)6-9(14(17,18)19)20(2)13(21)25/h1,5-6H,4H2,2H3.
What are the key properties of 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 393.68 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22610945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).