2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid

C17H13FN4O2 — CID 23647255

IUPAC2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyDTMZXHDQZQLTHA-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.80
Rot. Bonds5

About 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647255) has the molecular formula C17H13FN4O2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647255
Molecular FormulaC17H13FN4O2
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC Name2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyDTMZXHDQZQLTHA-UHFFFAOYSA-N
XLogP3.80
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3-fluoroanilino)pyrimidin-4-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 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid (CID 23647255) is 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1.
What is the InChIKey of 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DTMZXHDQZQLTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 324.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).