4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid

C17H12ClFN4O2 — CID 56587966

IUPAC4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyBLFRZPJRKJLHGU-UHFFFAOYSA-N
MW358.76 g/mol
LogP4.45
Rot. Bonds5

About 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid

4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid (PubChem CID 56587966) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
PubChem CID56587966
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyBLFRZPJRKJLHGU-UHFFFAOYSA-N
XLogP4.45
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
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
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 163212180
4-N-(2-chlorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80761320
4-(2-chloroanilino)-3-fluorobenzoic acid
CID 82304224
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid (CID 56587966) is 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid?
The InChIKey is BLFRZPJRKJLHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid has a molecular weight of 358.76 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 56587966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).