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

C17H14N4O2 — CID 59736947

IUPAC4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C17H14N4O2/c22-16(23)13-5-3-12(4-6-13)10-20-17-19-9-7-15(21-17)14-2-1-8-18-11-14/h1-9,11H,10H2,(H,22,23)(H,19,20,21)
InChIKeyWTKURPVKNVDIFM-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.85
Rot. Bonds5

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

4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid (PubChem CID 59736947) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid
PubChem CID59736947
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C17H14N4O2/c22-16(23)13-5-3-12(4-6-13)10-20-17-19-9-7-15(21-17)14-2-1-8-18-11-14/h1-9,11H,10H2,(H,22,23)(H,19,20,21)
InChIKeyWTKURPVKNVDIFM-UHFFFAOYSA-N
XLogP2.85
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid (CID 59736947) is 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid?
The InChIKey is WTKURPVKNVDIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c22-16(23)13-5-3-12(4-6-13)10-20-17-19-9-7-15(21-17)14-2-1-8-18-11-14/h1-9,11H,10H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid?
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid has a molecular weight of 306.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 59736947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).