4-(pyrimidin-2-ylamino)benzoic acid

C11H9N3O2 — CID 26343175

IUPAC4-(pyrimidin-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncccn2)cc1
InChIInChI=1S/C11H9N3O2/c15-10(16)8-2-4-9(5-3-8)14-11-12-6-1-7-13-11/h1-7H,(H,15,16)(H,12,13,14)
InChIKeyZBDXNIXEOKDJKQ-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.92
Rot. Bonds3

About 4-(pyrimidin-2-ylamino)benzoic acid

4-(pyrimidin-2-ylamino)benzoic acid (PubChem CID 26343175) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(pyrimidin-2-ylamino)benzoic acid
PubChem CID26343175
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name4-(pyrimidin-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncccn2)cc1
InChIInChI=1S/C11H9N3O2/c15-10(16)8-2-4-9(5-3-8)14-11-12-6-1-7-13-11/h1-7H,(H,15,16)(H,12,13,14)
InChIKeyZBDXNIXEOKDJKQ-UHFFFAOYSA-N
XLogP1.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylamino)benzoic acid?
The IUPAC name of 4-(pyrimidin-2-ylamino)benzoic acid (CID 26343175) is 4-(pyrimidin-2-ylamino)benzoic acid.
What is the SMILES notation for 4-(pyrimidin-2-ylamino)benzoic acid?
The canonical SMILES for 4-(pyrimidin-2-ylamino)benzoic acid is O=C(O)c1ccc(Nc2ncccn2)cc1.
What is the InChIKey of 4-(pyrimidin-2-ylamino)benzoic acid?
The InChIKey is ZBDXNIXEOKDJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-10(16)8-2-4-9(5-3-8)14-11-12-6-1-7-13-11/h1-7H,(H,15,16)(H,12,13,14).
What are the key properties of 4-(pyrimidin-2-ylamino)benzoic acid?
4-(pyrimidin-2-ylamino)benzoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylamino)benzoic acid is sourced from PubChem (CID 26343175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).