2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid

C13H11N3O5 — CID 24691581

IUPAC2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccccc1C(=O)O
InChIInChI=1S/C13H11N3O5/c1-16(9-5-3-2-4-7(9)12(19)20)11(18)8-6-10(17)15-13(21)14-8/h2-6H,1H3,(H,19,20)(H2,14,15,17,21)
InChIKeyCTHNARQLFSHHQJ-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.04
Rot. Bonds3

About 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid

2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid (PubChem CID 24691581) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid
PubChem CID24691581
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccccc1C(=O)O
InChIInChI=1S/C13H11N3O5/c1-16(9-5-3-2-4-7(9)12(19)20)11(18)8-6-10(17)15-13(21)14-8/h2-6H,1H3,(H,19,20)(H2,14,15,17,21)
InChIKeyCTHNARQLFSHHQJ-UHFFFAOYSA-N
XLogP0.04
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[(2-aminobenzoyl)-methylamino]benzoic acid
CID 12819851
2-[[4-(dimethylamino)benzoyl]-methylamino]benzoic acid
CID 43823080
2-[(3-chlorobenzoyl)-methylamino]benzoic acid
CID 16771040
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nickel
CID 174829099
2-[(2-fluoro-5-methylbenzoyl)-methylamino]benzoic acid
CID 62514246
2-[(5-chloro-2-methylbenzoyl)-methylamino]benzoic acid
CID 82877765
2-[(5-bromo-2-methylbenzoyl)-methylamino]benzoic acid
CID 65306621
N,N-diethyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 60635867
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
N-(2-hydroxyethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 60961131
2-[1-benzofuran-2-carbonyl(methyl)amino]benzoic acid
CID 43823107

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid (CID 24691581) is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid is CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid?
The InChIKey is CTHNARQLFSHHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-16(9-5-3-2-4-7(9)12(19)20)11(18)8-6-10(17)15-13(21)14-8/h2-6H,1H3,(H,19,20)(H2,14,15,17,21).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid?
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 24691581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).