2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid

C13H13N3O3 — CID 23647239

IUPAC2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid
SMILESCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C13H13N3O3/c1-2-19-13-14-8-7-11(16-13)15-10-6-4-3-5-9(10)12(17)18/h3-8H,2H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyKGTHZRWUXSJEFK-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.32
Rot. Bonds5

About 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid

2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid (PubChem CID 23647239) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid
PubChem CID23647239
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid
SMILESCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C13H13N3O3/c1-2-19-13-14-8-7-11(16-13)15-10-6-4-3-5-9(10)12(17)18/h3-8H,2H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyKGTHZRWUXSJEFK-UHFFFAOYSA-N
XLogP2.32
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid (CID 23647239) is 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid is CCOc1nccc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid?
The InChIKey is KGTHZRWUXSJEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-19-13-14-8-7-11(16-13)15-10-6-4-3-5-9(10)12(17)18/h3-8H,2H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid?
2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxypyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 23647239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).