2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

C13H13N3O2 — CID 671328

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1cc(C)nc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyZVKKVDGNHFQSNX-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.54
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 671328) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
PubChem CID671328
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1cc(C)nc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyZVKKVDGNHFQSNX-UHFFFAOYSA-N
XLogP2.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4,6-dimethylpyrimidin-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 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid (CID 671328) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid is Cc1cc(C)nc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is ZVKKVDGNHFQSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid?
2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 671328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).