4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid

C17H12ClIN4O2 — CID 166150113

IUPAC4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3I)n2)cc1
InChIInChI=1S/C17H12ClIN4O2/c18-12-9-20-17(21-11-7-5-10(6-8-11)16(24)25)23-15(12)22-14-4-2-1-3-13(14)19/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyFGWJEIDDHVSCKA-UHFFFAOYSA-N
MW466.67 g/mol
LogP4.92
Rot. Bonds5

About 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 166150113) has the molecular formula C17H12ClIN4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID166150113
Molecular FormulaC17H12ClIN4O2
Molecular Weight466.67 g/mol
Exact Mass465.97
IUPAC Name4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3I)n2)cc1
InChIInChI=1S/C17H12ClIN4O2/c18-12-9-20-17(21-11-7-5-10(6-8-11)16(24)25)23-15(12)22-14-4-2-1-3-13(14)19/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyFGWJEIDDHVSCKA-UHFFFAOYSA-N
XLogP4.92
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
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
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-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride
CID 157235877
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 134224242
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
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid (CID 166150113) is 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3I)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is FGWJEIDDHVSCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClIN4O2/c18-12-9-20-17(21-11-7-5-10(6-8-11)16(24)25)23-15(12)22-14-4-2-1-3-13(14)19/h1-9H,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 466.67 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 166150113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).