3-(4-pyrimidin-4-ylanilino)benzoic acid

C17H13N3O2 — CID 164589819

IUPAC3-(4-pyrimidin-4-ylanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(-c3ccncn3)cc2)c1
InChIInChI=1S/C17H13N3O2/c21-17(22)13-2-1-3-15(10-13)20-14-6-4-12(5-7-14)16-8-9-18-11-19-16/h1-11,20H,(H,21,22)
InChIKeyCUFFOBLPBGLJPZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.59
Rot. Bonds4

About 3-(4-pyrimidin-4-ylanilino)benzoic acid

3-(4-pyrimidin-4-ylanilino)benzoic acid (PubChem CID 164589819) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(4-pyrimidin-4-ylanilino)benzoic acid.

Molecular Properties

Compound Name3-(4-pyrimidin-4-ylanilino)benzoic acid
PubChem CID164589819
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-(4-pyrimidin-4-ylanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(-c3ccncn3)cc2)c1
InChIInChI=1S/C17H13N3O2/c21-17(22)13-2-1-3-15(10-13)20-14-6-4-12(5-7-14)16-8-9-18-11-19-16/h1-11,20H,(H,21,22)
InChIKeyCUFFOBLPBGLJPZ-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

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Related Compounds

N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide
CID 164589475
3-pyrimidin-4-ylbenzamide
CID 67036490
3-(4-acetylanilino)benzoic acid
CID 11184397
3-[(2-carbamoyl-4-pyridinyl)amino]benzoic acid
CID 43517510
3-[(2-chloro-3-pyridinyl)amino]benzoic acid
CID 71564651
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294
3-[(6-cyano-3-pyridinyl)amino]benzoic acid
CID 113320464
4-(3-bromoanilino)benzoic acid
CID 55049149
3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid
CID 68794839
2-(4-pyrimidin-4-ylphenyl)propanoic acid
CID 142788685
3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767951
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-4-ylanilino)benzoic acid?
The IUPAC name of 3-(4-pyrimidin-4-ylanilino)benzoic acid (CID 164589819) is 3-(4-pyrimidin-4-ylanilino)benzoic acid.
What is the SMILES notation for 3-(4-pyrimidin-4-ylanilino)benzoic acid?
The canonical SMILES for 3-(4-pyrimidin-4-ylanilino)benzoic acid is O=C(O)c1cccc(Nc2ccc(-c3ccncn3)cc2)c1.
What is the InChIKey of 3-(4-pyrimidin-4-ylanilino)benzoic acid?
The InChIKey is CUFFOBLPBGLJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-17(22)13-2-1-3-15(10-13)20-14-6-4-12(5-7-14)16-8-9-18-11-19-16/h1-11,20H,(H,21,22).
What are the key properties of 3-(4-pyrimidin-4-ylanilino)benzoic acid?
3-(4-pyrimidin-4-ylanilino)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 3-(4-pyrimidin-4-ylanilino)benzoic acid is sourced from PubChem (CID 164589819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).