6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid

C11H5F3N2O3 — CID 62020561

IUPAC6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(F)c(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C11H5F3N2O3/c12-6-1-4(2-7(13)8(6)14)9-15-3-5(11(18)19)10(17)16-9/h1-3H,(H,18,19)(H,15,16,17)
InChIKeyKWRXHZDJPSOKTJ-UHFFFAOYSA-N
MW270.17 g/mol
LogP1.55
Rot. Bonds2

About 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid

6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 62020561) has the molecular formula C11H5F3N2O3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID62020561
Molecular FormulaC11H5F3N2O3
Molecular Weight270.17 g/mol
Exact Mass270.03
IUPAC Name6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(F)c(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C11H5F3N2O3/c12-6-1-4(2-7(13)8(6)14)9-15-3-5(11(18)19)10(17)16-9/h1-3H,(H,18,19)(H,15,16,17)
InChIKeyKWRXHZDJPSOKTJ-UHFFFAOYSA-N
XLogP1.55
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid (CID 62020561) is 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2cc(F)c(F)c(F)c2)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is KWRXHZDJPSOKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O3/c12-6-1-4(2-7(13)8(6)14)9-15-3-5(11(18)19)10(17)16-9/h1-3H,(H,18,19)(H,15,16,17).
What are the key properties of 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 270.17 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62020561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).