2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid

C18H13ClN4O4 — CID 70702131

IUPAC2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H13ClN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyNJOOTPYHNUOYJJ-UHFFFAOYSA-N
MW384.78 g/mol
LogP4.01
Rot. Bonds6

About 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid

2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid (PubChem CID 70702131) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
PubChem CID70702131
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC Name2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H13ClN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyNJOOTPYHNUOYJJ-UHFFFAOYSA-N
XLogP4.01
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
CID 71501536
4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 134224242
4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 159656701
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 24997694
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 58169209

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid (CID 70702131) is 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NJOOTPYHNUOYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23).
What are the key properties of 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 384.78 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 70702131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).