2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

C13H11FN2O3 — CID 114012243

IUPAC2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCc1cc(=O)n(Cc2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C13H11FN2O3/c1-8-4-12(17)16(7-15-8)6-9-2-3-11(14)10(5-9)13(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyWXFDBQSZEDQCAC-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.44
Rot. Bonds3

About 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 114012243) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID114012243
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCc1cc(=O)n(Cc2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C13H11FN2O3/c1-8-4-12(17)16(7-15-8)6-9-2-3-11(14)10(5-9)13(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyWXFDBQSZEDQCAC-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972
3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 114012012
4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114014668
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
2-fluoro-5-[(4-oxoquinazolin-1-yl)methyl]benzoic acid
CID 134322867
3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 61227116
5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 107880943
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107881028
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (CID 114012243) is 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is Cc1cc(=O)n(Cc2ccc(F)c(C(=O)O)c2)cn1.
What is the InChIKey of 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is WXFDBQSZEDQCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-8-4-12(17)16(7-15-8)6-9-2-3-11(14)10(5-9)13(18)19/h2-5,7H,6H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 262.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114012243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).