pyrimidin-5-ylboronic acid;hydrate

C4H7BN2O3 — CID 53487064

IUPACpyrimidin-5-ylboronic acid;hydrate
SMILESO.OB(O)c1cncnc1
InChIInChI=1S/C4H5BN2O2.H2O/c8-5(9)4-1-6-3-7-2-4;/h1-3,8-9H;1H2
InChIKeyLYFNYAJLYNQEBC-UHFFFAOYSA-N
MW141.92 g/mol
LogP-2.67
Rot. Bonds1

About pyrimidin-5-ylboronic acid;hydrate

pyrimidin-5-ylboronic acid;hydrate (PubChem CID 53487064) has the molecular formula C4H7BN2O3 and a molecular weight of 141.92 g/mol. Its IUPAC name is pyrimidin-5-ylboronic acid;hydrate.

Molecular Properties

Compound Namepyrimidin-5-ylboronic acid;hydrate
PubChem CID53487064
Molecular FormulaC4H7BN2O3
Molecular Weight141.92 g/mol
Exact Mass142.05
IUPAC Namepyrimidin-5-ylboronic acid;hydrate
SMILESO.OB(O)c1cncnc1
InChIInChI=1S/C4H5BN2O2.H2O/c8-5(9)4-1-6-3-7-2-4;/h1-3,8-9H;1H2
InChIKeyLYFNYAJLYNQEBC-UHFFFAOYSA-N
XLogP-2.67
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.92
LogP ≤ 5-2.67
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-5-ylboronic acid;hydrate?
The IUPAC name of pyrimidin-5-ylboronic acid;hydrate (CID 53487064) is pyrimidin-5-ylboronic acid;hydrate.
What is the SMILES notation for pyrimidin-5-ylboronic acid;hydrate?
The canonical SMILES for pyrimidin-5-ylboronic acid;hydrate is O.OB(O)c1cncnc1.
What is the InChIKey of pyrimidin-5-ylboronic acid;hydrate?
The InChIKey is LYFNYAJLYNQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BN2O2.H2O/c8-5(9)4-1-6-3-7-2-4;/h1-3,8-9H;1H2.
What are the key properties of pyrimidin-5-ylboronic acid;hydrate?
pyrimidin-5-ylboronic acid;hydrate has a molecular weight of 141.92 g/mol, XLogP of -2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-ylboronic acid;hydrate is sourced from PubChem (CID 53487064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).