6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid

C7H5F3N2O3 — CID 62020374

IUPAC6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CC(F)(F)F)[nH]c1=O
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)1-4-11-2-3(6(14)15)5(13)12-4/h2H,1H2,(H,14,15)(H,11,12,13)
InChIKeyFIBGGHXIPGKUIH-UHFFFAOYSA-N
MW222.12 g/mol
LogP0.57
Rot. Bonds2

About 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid

6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 62020374) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID62020374
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Name6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CC(F)(F)F)[nH]c1=O
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)1-4-11-2-3(6(14)15)5(13)12-4/h2H,1H2,(H,14,15)(H,11,12,13)
InChIKeyFIBGGHXIPGKUIH-UHFFFAOYSA-N
XLogP0.57
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid (CID 62020374) is 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CC(F)(F)F)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is FIBGGHXIPGKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c8-7(9,10)1-4-11-2-3(6(14)15)5(13)12-4/h2H,1H2,(H,14,15)(H,11,12,13).
What are the key properties of 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 222.12 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62020374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).