pyrimidin-4-ylboronic acid

C4H5BN2O2 — CID 46317981

IUPACpyrimidin-4-ylboronic acid
SMILESOB(O)c1ccncn1
InChIInChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-3-7-4/h1-3,8-9H
InChIKeyYQEFFTJDRKXKAP-UHFFFAOYSA-N
MW123.91 g/mol
LogP-1.84
Rot. Bonds1

About pyrimidin-4-ylboronic acid

pyrimidin-4-ylboronic acid (PubChem CID 46317981) has the molecular formula C4H5BN2O2 and a molecular weight of 123.91 g/mol. Its IUPAC name is pyrimidin-4-ylboronic acid.

Molecular Properties

Compound Namepyrimidin-4-ylboronic acid
PubChem CID46317981
Molecular FormulaC4H5BN2O2
Molecular Weight123.91 g/mol
Exact Mass124.04
IUPAC Namepyrimidin-4-ylboronic acid
SMILESOB(O)c1ccncn1
InChIInChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-3-7-4/h1-3,8-9H
InChIKeyYQEFFTJDRKXKAP-UHFFFAOYSA-N
XLogP-1.84
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.91
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 pyrimidin-4-ylboronic acid?
The IUPAC name of pyrimidin-4-ylboronic acid (CID 46317981) is pyrimidin-4-ylboronic acid.
What is the SMILES notation for pyrimidin-4-ylboronic acid?
The canonical SMILES for pyrimidin-4-ylboronic acid is OB(O)c1ccncn1.
What is the InChIKey of pyrimidin-4-ylboronic acid?
The InChIKey is YQEFFTJDRKXKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-3-7-4/h1-3,8-9H.
What are the key properties of pyrimidin-4-ylboronic acid?
pyrimidin-4-ylboronic acid has a molecular weight of 123.91 g/mol, XLogP of -1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-ylboronic acid is sourced from PubChem (CID 46317981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).