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

C17H13ClN4O2 — CID 56587959

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyBAZFHAGOCKJYHX-UHFFFAOYSA-N
MW340.77 g/mol
LogP4.32
Rot. Bonds5

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

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 56587959) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID56587959
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyBAZFHAGOCKJYHX-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 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid (CID 56587959) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is BAZFHAGOCKJYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[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 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 56587959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).