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

C9H15BN4O2 — CID 53216596

IUPAC[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCN1CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C9H15BN4O2/c1-13-2-4-14(5-3-13)9-11-6-8(7-12-9)10(15)16/h6-7,15-16H,2-5H2,1H3
InChIKeyFEYYRRPONOKNQL-UHFFFAOYSA-N
MW222.06 g/mol
LogP-2.09
Rot. Bonds2

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

[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 53216596) has the molecular formula C9H15BN4O2 and a molecular weight of 222.06 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid
PubChem CID53216596
Molecular FormulaC9H15BN4O2
Molecular Weight222.06 g/mol
Exact Mass222.13
IUPAC Name[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCN1CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C9H15BN4O2/c1-13-2-4-14(5-3-13)9-11-6-8(7-12-9)10(15)16/h6-7,15-16H,2-5H2,1H3
InChIKeyFEYYRRPONOKNQL-UHFFFAOYSA-N
XLogP-2.09
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid (CID 53216596) is [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid is CN1CCN(c2ncc(B(O)O)cn2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is FEYYRRPONOKNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN4O2/c1-13-2-4-14(5-3-13)9-11-6-8(7-12-9)10(15)16/h6-7,15-16H,2-5H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid?
[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 222.06 g/mol, XLogP of -2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 53216596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).