2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid

C17H11Cl2N3O2 — CID 147129937

IUPAC2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(Cl)cc(-c2cncnc2)cc1Cl
InChIInChI=1S/C17H11Cl2N3O2/c18-13-5-10(11-7-20-9-21-8-11)6-14(19)16(13)22-15-4-2-1-3-12(15)17(23)24/h1-9,22H,(H,23,24)
InChIKeyBPZYZAHFIHHCTG-UHFFFAOYSA-N
MW360.20 g/mol
LogP4.89
Rot. Bonds4

About 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid

2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid (PubChem CID 147129937) has the molecular formula C17H11Cl2N3O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid.

Molecular Properties

Compound Name2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid
PubChem CID147129937
Molecular FormulaC17H11Cl2N3O2
Molecular Weight360.20 g/mol
Exact Mass359.02
IUPAC Name2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(Cl)cc(-c2cncnc2)cc1Cl
InChIInChI=1S/C17H11Cl2N3O2/c18-13-5-10(11-7-20-9-21-8-11)6-14(19)16(13)22-15-4-2-1-3-12(15)17(23)24/h1-9,22H,(H,23,24)
InChIKeyBPZYZAHFIHHCTG-UHFFFAOYSA-N
XLogP4.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)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-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid?
The IUPAC name of 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid (CID 147129937) is 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid.
What is the SMILES notation for 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid?
The canonical SMILES for 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid is O=C(O)c1ccccc1Nc1c(Cl)cc(-c2cncnc2)cc1Cl.
What is the InChIKey of 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid?
The InChIKey is BPZYZAHFIHHCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O2/c18-13-5-10(11-7-20-9-21-8-11)6-14(19)16(13)22-15-4-2-1-3-12(15)17(23)24/h1-9,22H,(H,23,24).
What are the key properties of 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid?
2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid has a molecular weight of 360.20 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-pyrimidin-5-ylanilino)benzoic acid is sourced from PubChem (CID 147129937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).