4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid

C18H15ClN4O2 — CID 70702145

IUPAC4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C18H15ClN4O2/c1-23(15-5-3-2-4-14(15)19)16-10-11-20-18(22-16)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H,20,21,22)
InChIKeyYOYMBHSZARGJMA-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.34
Rot. Bonds5

About 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 70702145) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID70702145
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C18H15ClN4O2/c1-23(15-5-3-2-4-14(15)19)16-10-11-20-18(22-16)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H,20,21,22)
InChIKeyYOYMBHSZARGJMA-UHFFFAOYSA-N
XLogP4.34
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-chloro-N-methylanilino)pyrimidin-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 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid (CID 70702145) is 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid is CN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl.
What is the InChIKey of 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is YOYMBHSZARGJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-23(15-5-3-2-4-14(15)19)16-10-11-20-18(22-16)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 354.80 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 70702145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).