3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid

C16H17N3O3 — CID 77084816

IUPAC3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nccc(N3CCCC(O)C3)n2)c1
InChIInChI=1S/C16H17N3O3/c20-13-5-2-8-19(10-13)14-6-7-17-15(18-14)11-3-1-4-12(9-11)16(21)22/h1,3-4,6-7,9,13,20H,2,5,8,10H2,(H,21,22)
InChIKeyWLDBNANHHIHOEX-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.80
Rot. Bonds3

About 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid

3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid (PubChem CID 77084816) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
PubChem CID77084816
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nccc(N3CCCC(O)C3)n2)c1
InChIInChI=1S/C16H17N3O3/c20-13-5-2-8-19(10-13)14-6-7-17-15(18-14)11-3-1-4-12(9-11)16(21)22/h1,3-4,6-7,9,13,20H,2,5,8,10H2,(H,21,22)
InChIKeyWLDBNANHHIHOEX-UHFFFAOYSA-N
XLogP1.80
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99928309
(3R)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99930102
1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]piperidin-3-ol
CID 77088330
(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
CID 95205893
4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
CID 135109084
3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 11523191
1-(2-quinolin-3-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 74243840
N-cycloheptyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071425
(3R)-N-benzyl-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055768
(3-hydroxypiperidin-1-yl)-(2-phenylpyrimidin-4-yl)methanone
CID 170207899
(3R)-1-[2-(5-methyl-1H-indol-3-yl)pyrimidin-4-yl]piperidin-3-ol
CID 99933862
1-[2-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 74239468

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid (CID 77084816) is 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid is O=C(O)c1cccc(-c2nccc(N3CCCC(O)C3)n2)c1.
What is the InChIKey of 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid?
The InChIKey is WLDBNANHHIHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-13-5-2-8-19(10-13)14-6-7-17-15(18-14)11-3-1-4-12(9-11)16(21)22/h1,3-4,6-7,9,13,20H,2,5,8,10H2,(H,21,22).
What are the key properties of 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid?
3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 77084816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).