4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid

C17H13N3O2 — CID 1408950

IUPAC4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C17H13N3O2/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,18,19,20)
InChIKeyIBTKKAWZAUACSX-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.59
Rot. Bonds4

About 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 1408950) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
PubChem CID1408950
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C17H13N3O2/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,18,19,20)
InChIKeyIBTKKAWZAUACSX-UHFFFAOYSA-N
XLogP3.59
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid (CID 1408950) is 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1.
What is the InChIKey of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is IBTKKAWZAUACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,18,19,20).
What are the key properties of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 1408950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).