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

C17H14N4O2 — CID 56587958

IUPAC4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C17H14N4O2/c22-16(23)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-1-3-5-13/h1-11H,(H,22,23)(H2,18,19,20,21)
InChIKeyBUKMSYYNNHEANR-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.66
Rot. Bonds5

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

4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid (PubChem CID 56587958) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid
PubChem CID56587958
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C17H14N4O2/c22-16(23)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-1-3-5-13/h1-11H,(H,22,23)(H2,18,19,20,21)
InChIKeyBUKMSYYNNHEANR-UHFFFAOYSA-N
XLogP3.66
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(4-anilinopyrimidin-2-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-[(4-anilinopyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid (CID 56587958) is 4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid?
The InChIKey is BUKMSYYNNHEANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c22-16(23)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-1-3-5-13/h1-11H,(H,22,23)(H2,18,19,20,21).
What are the key properties of 4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid?
4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid has a molecular weight of 306.33 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-anilinopyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 56587958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).