[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

C10H16BN3O2 — CID 91759249

IUPAC[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCC1CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C10H16BN3O2/c1-8-2-4-14(5-3-8)10-12-6-9(7-13-10)11(15)16/h6-8,15-16H,2-5H2,1H3
InChIKeyQALFODUIHZBJSX-UHFFFAOYSA-N
MW221.07 g/mol
LogP-0.61
Rot. Bonds2

About [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 91759249) has the molecular formula C10H16BN3O2 and a molecular weight of 221.07 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
PubChem CID91759249
Molecular FormulaC10H16BN3O2
Molecular Weight221.07 g/mol
Exact Mass221.13
IUPAC Name[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCC1CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C10H16BN3O2/c1-8-2-4-14(5-3-8)10-12-6-9(7-13-10)11(15)16/h6-8,15-16H,2-5H2,1H3
InChIKeyQALFODUIHZBJSX-UHFFFAOYSA-N
XLogP-0.61
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (CID 91759249) is [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is CC1CCN(c2ncc(B(O)O)cn2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is QALFODUIHZBJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BN3O2/c1-8-2-4-14(5-3-8)10-12-6-9(7-13-10)11(15)16/h6-8,15-16H,2-5H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 221.07 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 91759249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).