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

C18H15ClN4O2 — CID 113194766

IUPAC2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1Cl
InChIInChI=1S/C18H15ClN4O2/c1-11-6-7-12(10-14(11)19)21-18-20-9-8-16(23-18)22-15-5-3-2-4-13(15)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyAAWXAGQHYSOYSH-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.62
Rot. Bonds5

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

2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194766) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113194766
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1Cl
InChIInChI=1S/C18H15ClN4O2/c1-11-6-7-12(10-14(11)19)21-18-20-9-8-16(23-18)22-15-5-3-2-4-13(15)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyAAWXAGQHYSOYSH-UHFFFAOYSA-N
XLogP4.62
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532
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
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317304
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904069
2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 122620241
2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881848
4-(3-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 81232618

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113194766) is 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AAWXAGQHYSOYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-11-6-7-12(10-14(11)19)21-18-20-9-8-16(23-18)22-15-5-3-2-4-13(15)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 354.80 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).