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

C17H12ClFN4O2 — CID 70702135

IUPAC4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccc(F)cc3Cl)n2)cc1
InChIInChI=1S/C17H12ClFN4O2/c18-13-9-11(19)3-6-14(13)22-15-7-8-20-17(23-15)21-12-4-1-10(2-5-12)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyOXLRVKXHGKZBOM-UHFFFAOYSA-N
MW358.76 g/mol
LogP4.45
Rot. Bonds5

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

4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 70702135) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID70702135
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccc(F)cc3Cl)n2)cc1
InChIInChI=1S/C17H12ClFN4O2/c18-13-9-11(19)3-6-14(13)22-15-7-8-20-17(23-15)21-12-4-1-10(2-5-12)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyOXLRVKXHGKZBOM-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid (CID 70702135) is 4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccc(F)cc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is OXLRVKXHGKZBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c18-13-9-11(19)3-6-14(13)22-15-7-8-20-17(23-15)21-12-4-1-10(2-5-12)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-chloro-4-fluoroanilino)pyrimidin-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-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 70702135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).