5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid

C12H9FN2O3 — CID 55237238

IUPAC5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1Cn1cnccc1=O
InChIInChI=1S/C12H9FN2O3/c13-9-2-1-8(10(5-9)12(17)18)6-15-7-14-4-3-11(15)16/h1-5,7H,6H2,(H,17,18)
InChIKeyUHXUIXAJTPHWBT-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.13
Rot. Bonds3

About 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid

5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 55237238) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID55237238
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1Cn1cnccc1=O
InChIInChI=1S/C12H9FN2O3/c13-9-2-1-8(10(5-9)12(17)18)6-15-7-14-4-3-11(15)16/h1-5,7H,6H2,(H,17,18)
InChIKeyUHXUIXAJTPHWBT-UHFFFAOYSA-N
XLogP1.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 63292697
3-[[2-(aminomethyl)-4-fluorophenyl]methyl]pyrimidin-4-one
CID 63769343
3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one
CID 63770419
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
CID 63770228
5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid
CID 66271564
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
CID 63289404
4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114014668
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
CID 55172318
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
CID 63292695
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289162

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid (CID 55237238) is 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid is O=C(O)c1cc(F)ccc1Cn1cnccc1=O.
What is the InChIKey of 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is UHXUIXAJTPHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c13-9-2-1-8(10(5-9)12(17)18)6-15-7-14-4-3-11(15)16/h1-5,7H,6H2,(H,17,18).
What are the key properties of 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid?
5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 248.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 55237238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).