4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid

C17H19N3O2 — CID 110096548

IUPAC4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(CC3CCCNC3)ncn2)cc1
InChIInChI=1S/C17H19N3O2/c21-17(22)14-5-3-13(4-6-14)16-9-15(19-11-20-16)8-12-2-1-7-18-10-12/h3-6,9,11-12,18H,1-2,7-8,10H2,(H,21,22)
InChIKeyOLIJVIJSYQRUPI-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.38
Rot. Bonds4

About 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid

4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid (PubChem CID 110096548) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid
PubChem CID110096548
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(CC3CCCNC3)ncn2)cc1
InChIInChI=1S/C17H19N3O2/c21-17(22)14-5-3-13(4-6-14)16-9-15(19-11-20-16)8-12-2-1-7-18-10-12/h3-6,9,11-12,18H,1-2,7-8,10H2,(H,21,22)
InChIKeyOLIJVIJSYQRUPI-UHFFFAOYSA-N
XLogP2.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125005600
4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 110120399
4-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124972485
4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 95825430
2-(4-fluorophenyl)-5-(piperidin-3-ylmethyl)pyrazine
CID 110270443
3-[5-(piperidin-3-ylmethyl)pyrazin-2-yl]benzamide
CID 110257586
4-(1H-imidazol-2-yl)-6-(pyrrolidin-3-ylmethyl)pyrimidine
CID 175662072
2-(piperidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117130151
4-methoxy-3-(piperidin-3-ylmethoxy)benzoic acid
CID 117053837
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442
2-(3,4-difluorophenyl)-5-(piperidin-3-ylmethyl)pyrazine
CID 110257421
4-[5-(piperidin-4-ylmethyl)-2-pyridinyl]benzoic acid
CID 110096537

Frequently Asked Questions

What is the IUPAC name of 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid (CID 110096548) is 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2cc(CC3CCCNC3)ncn2)cc1.
What is the InChIKey of 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid?
The InChIKey is OLIJVIJSYQRUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17(22)14-5-3-13(4-6-14)16-9-15(19-11-20-16)8-12-2-1-7-18-10-12/h3-6,9,11-12,18H,1-2,7-8,10H2,(H,21,22).
What are the key properties of 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid?
4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid has a molecular weight of 297.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110096548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).