2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid

C13H9F3N2O4 — CID 115114703

IUPAC2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)8-3-1-2-7(4-8)5-18-6-9(11(20)21)10(19)17-12(18)22/h1-4,6H,5H2,(H,20,21)(H,17,19,22)
InChIKeyQPPXYHPUMQWOSD-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.30
Rot. Bonds3

About 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid

2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid (PubChem CID 115114703) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
PubChem CID115114703
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)8-3-1-2-7(4-8)5-18-6-9(11(20)21)10(19)17-12(18)22/h1-4,6H,5H2,(H,20,21)(H,17,19,22)
InChIKeyQPPXYHPUMQWOSD-UHFFFAOYSA-N
XLogP1.30
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid (CID 115114703) is 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is QPPXYHPUMQWOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c14-13(15,16)8-3-1-2-7(4-8)5-18-6-9(11(20)21)10(19)17-12(18)22/h1-4,6H,5H2,(H,20,21)(H,17,19,22).
What are the key properties of 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid?
2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 314.22 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115114703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).