2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid

C9H9F3N2O4 — CID 114130231

IUPAC2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid
SMILESCC(CC(F)(F)F)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H9F3N2O4/c1-4(2-9(10,11)12)14-3-5(7(16)17)6(15)13-8(14)18/h3-4H,2H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyWCDGQZFNFGAQQW-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.75
Rot. Bonds3

About 2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid

2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid (PubChem CID 114130231) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid
PubChem CID114130231
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid
SMILESCC(CC(F)(F)F)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H9F3N2O4/c1-4(2-9(10,11)12)14-3-5(7(16)17)6(15)13-8(14)18/h3-4H,2H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyWCDGQZFNFGAQQW-UHFFFAOYSA-N
XLogP0.75
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.75
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-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid (CID 114130231) is 2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid is CC(CC(F)(F)F)n1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid?
The InChIKey is WCDGQZFNFGAQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-4(2-9(10,11)12)14-3-5(7(16)17)6(15)13-8(14)18/h3-4H,2H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid?
2,4-dioxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid has a molecular weight of 266.17 g/mol, XLogP of 0.75, 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-(4,4,4-trifluorobutan-2-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114130231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).