3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid

C18H14N4O4 — CID 1383261

IUPAC3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-3-1-5-13(9-11)20-15-7-8-19-18(22-15)21-14-6-2-4-12(10-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyUPWHTJMFMSLAHH-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.36
Rot. Bonds6

About 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid

3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 1383261) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID1383261
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C18H14N4O4/c23-16(24)11-3-1-5-13(9-11)20-15-7-8-19-18(22-15)21-14-6-2-4-12(10-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyUPWHTJMFMSLAHH-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 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 1383261) is 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1.
What is the InChIKey of 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is UPWHTJMFMSLAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-16(24)11-3-1-5-13(9-11)20-15-7-8-19-18(22-15)21-14-6-2-4-12(10-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22).
What are the key properties of 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
3-[[2-(3-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 3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1383261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).