3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid

C16H12N4O2 — CID 10039959

IUPAC3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C16H12N4O2/c21-15(22)11-3-1-5-13(9-11)19-16-18-8-6-14(20-16)12-4-2-7-17-10-12/h1-10H,(H,21,22)(H,18,19,20)
InChIKeyVXHBPYDHFUNZCG-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.98
Rot. Bonds4

About 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid

3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 10039959) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
PubChem CID10039959
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C16H12N4O2/c21-15(22)11-3-1-5-13(9-11)19-16-18-8-6-14(20-16)12-4-2-7-17-10-12/h1-10H,(H,21,22)(H,18,19,20)
InChIKeyVXHBPYDHFUNZCG-UHFFFAOYSA-N
XLogP2.98
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid (CID 10039959) is 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is VXHBPYDHFUNZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c21-15(22)11-3-1-5-13(9-11)19-16-18-8-6-14(20-16)12-4-2-7-17-10-12/h1-10H,(H,21,22)(H,18,19,20).
What are the key properties of 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 292.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 10039959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).