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

C6H5FN2O4 — CID 67913364

IUPAC3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CF)c(=O)[nH]1
InChIInChI=1S/C6H5FN2O4/c7-2-9-4(10)1-3(5(11)12)8-6(9)13/h1H,2H2,(H,8,13)(H,11,12)
InChIKeyOEQYFFFGXKQNLN-UHFFFAOYSA-N
MW188.11 g/mol
LogP-0.84
Rot. Bonds2

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

3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 67913364) has the molecular formula C6H5FN2O4 and a molecular weight of 188.11 g/mol. Its IUPAC name is 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID67913364
Molecular FormulaC6H5FN2O4
Molecular Weight188.11 g/mol
Exact Mass188.02
IUPAC Name3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CF)c(=O)[nH]1
InChIInChI=1S/C6H5FN2O4/c7-2-9-4(10)1-3(5(11)12)8-6(9)13/h1H,2H2,(H,8,13)(H,11,12)
InChIKeyOEQYFFFGXKQNLN-UHFFFAOYSA-N
XLogP-0.84
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 67913364) is 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1cc(=O)n(CF)c(=O)[nH]1.
What is the InChIKey of 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is OEQYFFFGXKQNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O4/c7-2-9-4(10)1-3(5(11)12)8-6(9)13/h1H,2H2,(H,8,13)(H,11,12).
What are the key properties of 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 188.11 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67913364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).