2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid

C6H3F3N2O4 — CID 22118540

IUPAC2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)n(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H3F3N2O4/c7-6(8,9)11-3(12)1-2(4(13)14)10-5(11)15/h1H,(H,10,15)(H,13,14)
InChIKeyKXRMPBMBYLKJOK-UHFFFAOYSA-N
MW224.09 g/mol
LogP-0.29
Rot. Bonds1

About 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid

2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid (PubChem CID 22118540) has the molecular formula C6H3F3N2O4 and a molecular weight of 224.09 g/mol. Its IUPAC name is 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid
PubChem CID22118540
Molecular FormulaC6H3F3N2O4
Molecular Weight224.09 g/mol
Exact Mass224.00
IUPAC Name2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)n(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H3F3N2O4/c7-6(8,9)11-3(12)1-2(4(13)14)10-5(11)15/h1H,(H,10,15)(H,13,14)
InChIKeyKXRMPBMBYLKJOK-UHFFFAOYSA-N
XLogP-0.29
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.09
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid (CID 22118540) is 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid is O=C(O)c1cc(=O)n(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid?
The InChIKey is KXRMPBMBYLKJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O4/c7-6(8,9)11-3(12)1-2(4(13)14)10-5(11)15/h1H,(H,10,15)(H,13,14).
What are the key properties of 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid?
2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid has a molecular weight of 224.09 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(trifluoromethyl)-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 22118540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).