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

C17H13ClN4O2 — CID 71451643

IUPAC3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C17H13ClN4O2/c18-13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-12-5-3-4-11(10-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyXVEPIZHCRKNZHU-UHFFFAOYSA-N
MW340.77 g/mol
LogP4.32
Rot. Bonds5

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

3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 71451643) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID71451643
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C17H13ClN4O2/c18-13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-12-5-3-4-11(10-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyXVEPIZHCRKNZHU-UHFFFAOYSA-N
XLogP4.32
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid (CID 71451643) is 3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1.
What is the InChIKey of 3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is XVEPIZHCRKNZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-12-5-3-4-11(10-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid?
3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 340.77 g/mol, XLogP of 4.32, 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)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 71451643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).