2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid

C18H14N4O4 — CID 698343

IUPAC2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyUIAQHDUGAOFVJM-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.36
Rot. Bonds6

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

2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 698343) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID698343
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyUIAQHDUGAOFVJM-UHFFFAOYSA-N
XLogP3.36
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 698343) is 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is UIAQHDUGAOFVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22).
What are the key properties of 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 350.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 698343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).