3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid

C13H10FN3O4 — CID 81495087

IUPAC3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1cccnc1=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H10FN3O4/c14-9-4-1-3-8(12(19)20)11(9)16-10(18)7-17-6-2-5-15-13(17)21/h1-6H,7H2,(H,16,18)(H,19,20)
InChIKeyAIHGNFQIWIWZLB-UHFFFAOYSA-N
MW291.24 g/mol
LogP0.72
Rot. Bonds4

About 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid

3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid (PubChem CID 81495087) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
PubChem CID81495087
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1cccnc1=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H10FN3O4/c14-9-4-1-3-8(12(19)20)11(9)16-10(18)7-17-6-2-5-15-13(17)21/h1-6H,7H2,(H,16,18)(H,19,20)
InChIKeyAIHGNFQIWIWZLB-UHFFFAOYSA-N
XLogP0.72
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
CID 43358338
2-hydroxy-4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
CID 43358285
2-(2-oxopyrimidin-1-yl)-N-pyridin-4-ylacetamide
CID 39954106
3-fluoro-2-[[2-(4-fluorophenyl)acetyl]amino]benzoic acid
CID 81497920
N-[4-(hydroxymethyl)phenyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 64794096
4-methyl-3-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
CID 43355938
2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43355310
3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 114018238
3-methyl-5-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60869768
N-(1-hydroxypropan-2-yl)-2-(2-oxopyrimidin-1-yl)acetamide
CID 43428142
3-hydroxy-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43353680
(2S)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanedioic acid
CID 61151882

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid (CID 81495087) is 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid is O=C(Cn1cccnc1=O)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid?
The InChIKey is AIHGNFQIWIWZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4/c14-9-4-1-3-8(12(19)20)11(9)16-10(18)7-17-6-2-5-15-13(17)21/h1-6H,7H2,(H,16,18)(H,19,20).
What are the key properties of 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid?
3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid has a molecular weight of 291.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 81495087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).