5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid

C13H12ClN3O2 — CID 174708673

IUPAC5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(Nc2ccnc(Cl)n2)cc(C(=O)O)c1C
InChIInChI=1S/C13H12ClN3O2/c1-7-5-9(6-10(8(7)2)12(18)19)16-11-3-4-15-13(14)17-11/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXGUDBPMBXRDMEN-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.19
Rot. Bonds3

About 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid

5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid (PubChem CID 174708673) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid
PubChem CID174708673
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(Nc2ccnc(Cl)n2)cc(C(=O)O)c1C
InChIInChI=1S/C13H12ClN3O2/c1-7-5-9(6-10(8(7)2)12(18)19)16-11-3-4-15-13(14)17-11/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXGUDBPMBXRDMEN-UHFFFAOYSA-N
XLogP3.19
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 142717352
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735
2-methyl-5-[(2-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653352
2-chloro-N-(4-fluoro-3-methylphenyl)pyrimidin-4-amine
CID 59828373
2-chloro-N-(3-methylphenyl)pyrimidin-4-amine
CID 46859551
2-chloro-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
CID 62814283
1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one
CID 159435212
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
6-(4-bromo-3,5-dimethylanilino)-2-methylpyridine-3-carboxylic acid
CID 107575455
2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid
CID 116794791
6-(4-bromo-3,5-dimethylanilino)-3-chloropyridine-2-carboxylic acid
CID 107575433
2,3-dimethyl-5-(pyridine-4-carbonylamino)benzoic acid
CID 63021015

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid (CID 174708673) is 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid is Cc1cc(Nc2ccnc(Cl)n2)cc(C(=O)O)c1C.
What is the InChIKey of 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid?
The InChIKey is XGUDBPMBXRDMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7-5-9(6-10(8(7)2)12(18)19)16-11-3-4-15-13(14)17-11/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid?
5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid has a molecular weight of 277.71 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 174708673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).