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

C18H16N4O3 — CID 23647259

IUPAC2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1c(O)cccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H16N4O3/c1-11-13(7-4-8-15(11)23)21-18-19-10-9-16(22-18)20-14-6-3-2-5-12(14)17(24)25/h2-10,23H,1H3,(H,24,25)(H2,19,20,21,22)
InChIKeyGEEIAOGWHIDWKR-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.68
Rot. Bonds5

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

2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647259) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647259
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1c(O)cccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H16N4O3/c1-11-13(7-4-8-15(11)23)21-18-19-10-9-16(22-18)20-14-6-3-2-5-12(14)17(24)25/h2-10,23H,1H3,(H,24,25)(H2,19,20,21,22)
InChIKeyGEEIAOGWHIDWKR-UHFFFAOYSA-N
XLogP3.68
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-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 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 23647259) is 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1c(O)cccc1Nc1nccc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is GEEIAOGWHIDWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11-13(7-4-8-15(11)23)21-18-19-10-9-16(22-18)20-14-6-3-2-5-12(14)17(24)25/h2-10,23H,1H3,(H,24,25)(H2,19,20,21,22).
What are the key properties of 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxy-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).