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

C17H14N4O3 — CID 23647252

IUPAC2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C17H14N4O3/c22-12-7-5-11(6-8-12)19-17-18-10-9-15(21-17)20-14-4-2-1-3-13(14)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
InChIKeyOZHJZVONMLIEPV-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.37
Rot. Bonds5

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

2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647252) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647252
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C17H14N4O3/c22-12-7-5-11(6-8-12)19-17-18-10-9-15(21-17)20-14-4-2-1-3-13(14)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
InChIKeyOZHJZVONMLIEPV-UHFFFAOYSA-N
XLogP3.37
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 23647252) is 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(O)cc2)n1.
What is the InChIKey of 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OZHJZVONMLIEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-12-7-5-11(6-8-12)19-17-18-10-9-15(21-17)20-14-4-2-1-3-13(14)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21).
What are the key properties of 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).