5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid

C14H9F4N3O3 — CID 22473480

IUPAC5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2cc(C(F)(F)F)ccc2F)N(C(=O)O)C(=O)N1
InChIInChI=1S/C14H9F4N3O3/c1-6-9(5-19)11(21(13(23)24)12(22)20-6)8-4-7(14(16,17)18)2-3-10(8)15/h2-4,11H,1H3,(H,20,22)(H,23,24)
InChIKeyKXRRIERZQUINND-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.39
Rot. Bonds1

About 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid

5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid (PubChem CID 22473480) has the molecular formula C14H9F4N3O3 and a molecular weight of 343.24 g/mol. Its IUPAC name is 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
PubChem CID22473480
Molecular FormulaC14H9F4N3O3
Molecular Weight343.24 g/mol
Exact Mass343.06
IUPAC Name5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2cc(C(F)(F)F)ccc2F)N(C(=O)O)C(=O)N1
InChIInChI=1S/C14H9F4N3O3/c1-6-9(5-19)11(21(13(23)24)12(22)20-6)8-4-7(14(16,17)18)2-3-10(8)15/h2-4,11H,1H3,(H,20,22)(H,23,24)
InChIKeyKXRRIERZQUINND-UHFFFAOYSA-N
XLogP3.39
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid (CID 22473480) is 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid is CC1=C(C#N)C(c2cc(C(F)(F)F)ccc2F)N(C(=O)O)C(=O)N1.
What is the InChIKey of 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The InChIKey is KXRRIERZQUINND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O3/c1-6-9(5-19)11(21(13(23)24)12(22)20-6)8-4-7(14(16,17)18)2-3-10(8)15/h2-4,11H,1H3,(H,20,22)(H,23,24).
What are the key properties of 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid is sourced from PubChem (CID 22473480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).