5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid

C20H15F2N3O2 — CID 57479012

IUPAC5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(F)ccc2F)nc1
InChIInChI=1S/C20H15F2N3O2/c21-13-4-5-17(22)15(8-13)19-23-9-14(10-24-19)25-18-6-3-12(11-1-2-11)7-16(18)20(26)27/h3-11,25H,1-2H2,(H,26,27)
InChIKeyBXJHMCWUEMJXJP-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.74
Rot. Bonds5

About 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid (PubChem CID 57479012) has the molecular formula C20H15F2N3O2 and a molecular weight of 367.36 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
PubChem CID57479012
Molecular FormulaC20H15F2N3O2
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(F)ccc2F)nc1
InChIInChI=1S/C20H15F2N3O2/c21-13-4-5-17(22)15(8-13)19-23-9-14(10-24-19)25-18-6-3-12(11-1-2-11)7-16(18)20(26)27/h3-11,25H,1-2H2,(H,26,27)
InChIKeyBXJHMCWUEMJXJP-UHFFFAOYSA-N
XLogP4.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid (CID 57479012) is 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(F)ccc2F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is BXJHMCWUEMJXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2/c21-13-4-5-17(22)15(8-13)19-23-9-14(10-24-19)25-18-6-3-12(11-1-2-11)7-16(18)20(26)27/h3-11,25H,1-2H2,(H,26,27).
What are the key properties of 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 367.36 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 57479012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).