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

C14H9F4N3O3 — CID 15346479

IUPAC5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C14H9F4N3O3/c1-20-11(14(16,17)18)5-12(22)21(13(20)23)9-4-10(24-2)7(6-19)3-8(9)15/h3-5H,1-2H3
InChIKeyYWRCOVJBIYSTJK-UHFFFAOYSA-N
MW343.24 g/mol
LogP1.57
Rot. Bonds2

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

5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 15346479) has the molecular formula C14H9F4N3O3 and a molecular weight of 343.24 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID15346479
Molecular FormulaC14H9F4N3O3
Molecular Weight343.24 g/mol
Exact Mass343.06
IUPAC Name5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C14H9F4N3O3/c1-20-11(14(16,17)18)5-12(22)21(13(20)23)9-4-10(24-2)7(6-19)3-8(9)15/h3-5H,1-2H3
InChIKeyYWRCOVJBIYSTJK-UHFFFAOYSA-N
XLogP1.57
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 15346479) is 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is YWRCOVJBIYSTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O3/c1-20-11(14(16,17)18)5-12(22)21(13(20)23)9-4-10(24-2)7(6-19)3-8(9)15/h3-5H,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 343.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 15346479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).