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

C19H16N4O4 — CID 21204484

IUPAC2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCN(c1nccc(Nc2ccccc2C(=O)O)n1)c1ccccc1C(=O)O
InChIInChI=1S/C19H16N4O4/c1-23(15-9-5-3-7-13(15)18(26)27)19-20-11-10-16(22-19)21-14-8-4-2-6-12(14)17(24)25/h2-11H,1H3,(H,24,25)(H,26,27)(H,20,21,22)
InChIKeyMJFQWWOXWDPQIW-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.38
Rot. Bonds6

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

2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 21204484) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID21204484
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCN(c1nccc(Nc2ccccc2C(=O)O)n1)c1ccccc1C(=O)O
InChIInChI=1S/C19H16N4O4/c1-23(15-9-5-3-7-13(15)18(26)27)19-20-11-10-16(22-19)21-14-8-4-2-6-12(14)17(24)25/h2-11H,1H3,(H,24,25)(H,26,27)(H,20,21,22)
InChIKeyMJFQWWOXWDPQIW-UHFFFAOYSA-N
XLogP3.38
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-carboxy-N-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

Related Compounds

2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 71501712
2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702147
2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112887223
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194788
methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902133
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
1-N-(2-chloropyrimidin-4-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106760540
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 21204484) is 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid is CN(c1nccc(Nc2ccccc2C(=O)O)n1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MJFQWWOXWDPQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-23(15-9-5-3-7-13(15)18(26)27)19-20-11-10-16(22-19)21-14-8-4-2-6-12(14)17(24)25/h2-11H,1H3,(H,24,25)(H,26,27)(H,20,21,22).
What are the key properties of 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-carboxy-N-methylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 21204484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).