3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid

C17H12ClFN4O2 — CID 71462371

IUPAC3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C17H12ClFN4O2/c18-12-6-1-2-7-14(12)22-15-13(19)9-20-17(23-15)21-11-5-3-4-10(8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyBVPQGHTZXKNBCD-UHFFFAOYSA-N
MW358.76 g/mol
LogP4.45
Rot. Bonds5

About 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid

3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid (PubChem CID 71462371) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
PubChem CID71462371
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C17H12ClFN4O2/c18-12-6-1-2-7-14(12)22-15-13(19)9-20-17(23-15)21-11-5-3-4-10(8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKeyBVPQGHTZXKNBCD-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

Analyze 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-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 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid (CID 71462371) is 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)c1.
What is the InChIKey of 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid?
The InChIKey is BVPQGHTZXKNBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c18-12-6-1-2-7-14(12)22-15-13(19)9-20-17(23-15)21-11-5-3-4-10(8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid?
3-[[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 3-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 71462371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).