2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid

C8H7F3N2O4 — CID 79876122

IUPAC2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(CCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)1-2-13-3-4(6(15)16)5(14)12-7(13)17/h3H,1-2H2,(H,15,16)(H,12,14,17)
InChIKeyZDTWPJCEUNWPQE-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.19
Rot. Bonds3

About 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid

2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid (PubChem CID 79876122) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
PubChem CID79876122
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(CCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)1-2-13-3-4(6(15)16)5(14)12-7(13)17/h3H,1-2H2,(H,15,16)(H,12,14,17)
InChIKeyZDTWPJCEUNWPQE-UHFFFAOYSA-N
XLogP0.19
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.19
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-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid (CID 79876122) is 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid is O=C(O)c1cn(CCC(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid?
The InChIKey is ZDTWPJCEUNWPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c9-8(10,11)1-2-13-3-4(6(15)16)5(14)12-7(13)17/h3H,1-2H2,(H,15,16)(H,12,14,17).
What are the key properties of 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid?
2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid has a molecular weight of 252.15 g/mol, XLogP of 0.19, 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-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79876122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).