3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid

C12H7ClN4O2 — CID 107542995

IUPAC3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
SMILESN#Cc1ccnc(Nc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C12H7ClN4O2/c13-9-5-7(11(18)19)1-2-10(9)17-12-15-4-3-8(6-14)16-12/h1-5H,(H,18,19)(H,15,16,17)
InChIKeyNSUUWMJIBQFTRZ-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.44
Rot. Bonds3

About 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid

3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid (PubChem CID 107542995) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
PubChem CID107542995
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
SMILESN#Cc1ccnc(Nc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C12H7ClN4O2/c13-9-5-7(11(18)19)1-2-10(9)17-12-15-4-3-8(6-14)16-12/h1-5H,(H,18,19)(H,15,16,17)
InChIKeyNSUUWMJIBQFTRZ-UHFFFAOYSA-N
XLogP2.44
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[(4-cyanopyrimidin-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

Related Compounds

3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056434
2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile
CID 107635202
2-(2,6-dichloroanilino)pyrimidine-4-carbonitrile
CID 107544709
2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile
CID 107544923
3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 59588162
2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107543129
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
CID 107543559
2-anilinopyrimidine-4-carbonitrile
CID 19392543
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
CID 107809752
3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115973066
3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
CID 104729560
3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
CID 64589353

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid (CID 107542995) is 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid is N#Cc1ccnc(Nc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid?
The InChIKey is NSUUWMJIBQFTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c13-9-5-7(11(18)19)1-2-10(9)17-12-15-4-3-8(6-14)16-12/h1-5H,(H,18,19)(H,15,16,17).
What are the key properties of 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid?
3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid has a molecular weight of 274.67 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 107542995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).