4-(fluoromethyl)pyrimidine-2-carboxylic acid

C6H5FN2O2 — CID 90296900

IUPAC4-(fluoromethyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(CF)n1
InChIInChI=1S/C6H5FN2O2/c7-3-4-1-2-8-5(9-4)6(10)11/h1-2H,3H2,(H,10,11)
InChIKeyBHIWRVXIYRXQTG-UHFFFAOYSA-N
MW156.12 g/mol
LogP0.64
Rot. Bonds2

About 4-(fluoromethyl)pyrimidine-2-carboxylic acid

4-(fluoromethyl)pyrimidine-2-carboxylic acid (PubChem CID 90296900) has the molecular formula C6H5FN2O2 and a molecular weight of 156.12 g/mol. Its IUPAC name is 4-(fluoromethyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(fluoromethyl)pyrimidine-2-carboxylic acid
PubChem CID90296900
Molecular FormulaC6H5FN2O2
Molecular Weight156.12 g/mol
Exact Mass156.03
IUPAC Name4-(fluoromethyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(CF)n1
InChIInChI=1S/C6H5FN2O2/c7-3-4-1-2-8-5(9-4)6(10)11/h1-2H,3H2,(H,10,11)
InChIKeyBHIWRVXIYRXQTG-UHFFFAOYSA-N
XLogP0.64
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.12
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrimidine-2-carboxylic acid
CID 12626245
Methyl 4-methylpyrimidine-2-carboxylate
CID 45082032
Ethanone, 1-(4-methyl-2-pyrimidinyl)-
CID 172923
4-(Trifluoromethyl)pyrimidine-2-carbaldehyde
CID 17800078
4-(Trifluoromethyl)pyrimidine-2-carboxylic acid
CID 25324146
4-Methylpyrimidine-2-carbaldehyde
CID 28950181
5-Bromo-4-methylpyrimidine-2-carboxylic acid
CID 67257324
Methyl 4-methyl-2-pyrimidineacetate
CID 77134633
4-Methylpyrimidine-2-carboxylic acid
CID 28950340
Methyl 4-(difluoromethyl)pyrimidine-2-carboxylate
CID 89602732
Methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate
CID 11579342
Lithium 4-methylpyrimidine-2-carboxylate
CID 138040119

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(fluoromethyl)pyrimidine-2-carboxylic acid (CID 90296900) is 4-(fluoromethyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(fluoromethyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(fluoromethyl)pyrimidine-2-carboxylic acid is O=C(O)c1nccc(CF)n1.
What is the InChIKey of 4-(fluoromethyl)pyrimidine-2-carboxylic acid?
The InChIKey is BHIWRVXIYRXQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O2/c7-3-4-1-2-8-5(9-4)6(10)11/h1-2H,3H2,(H,10,11).
What are the key properties of 4-(fluoromethyl)pyrimidine-2-carboxylic acid?
4-(fluoromethyl)pyrimidine-2-carboxylic acid has a molecular weight of 156.12 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 90296900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).