ethane;pyrimidin-5-ylboronic acid

C8H17BN2O2 — CID 143168754

IUPACethane;pyrimidin-5-ylboronic acid
SMILESCC.CC.OB(O)c1cncnc1
InChIInChI=1S/C4H5BN2O2.2C2H6/c8-5(9)4-1-6-3-7-2-4;2*1-2/h1-3,8-9H;2*1-2H3
InChIKeyIKCMBKNRUGADRJ-UHFFFAOYSA-N
MW184.05 g/mol
LogP0.21
Rot. Bonds1

About ethane;pyrimidin-5-ylboronic acid

ethane;pyrimidin-5-ylboronic acid (PubChem CID 143168754) has the molecular formula C8H17BN2O2 and a molecular weight of 184.05 g/mol. Its IUPAC name is ethane;pyrimidin-5-ylboronic acid.

Molecular Properties

Compound Nameethane;pyrimidin-5-ylboronic acid
PubChem CID143168754
Molecular FormulaC8H17BN2O2
Molecular Weight184.05 g/mol
Exact Mass184.14
IUPAC Nameethane;pyrimidin-5-ylboronic acid
SMILESCC.CC.OB(O)c1cncnc1
InChIInChI=1S/C4H5BN2O2.2C2H6/c8-5(9)4-1-6-3-7-2-4;2*1-2/h1-3,8-9H;2*1-2H3
InChIKeyIKCMBKNRUGADRJ-UHFFFAOYSA-N
XLogP0.21
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.05
LogP ≤ 50.21
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 ethane;pyrimidin-5-ylboronic acid?
The IUPAC name of ethane;pyrimidin-5-ylboronic acid (CID 143168754) is ethane;pyrimidin-5-ylboronic acid.
What is the SMILES notation for ethane;pyrimidin-5-ylboronic acid?
The canonical SMILES for ethane;pyrimidin-5-ylboronic acid is CC.CC.OB(O)c1cncnc1.
What is the InChIKey of ethane;pyrimidin-5-ylboronic acid?
The InChIKey is IKCMBKNRUGADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BN2O2.2C2H6/c8-5(9)4-1-6-3-7-2-4;2*1-2/h1-3,8-9H;2*1-2H3.
What are the key properties of ethane;pyrimidin-5-ylboronic acid?
ethane;pyrimidin-5-ylboronic acid has a molecular weight of 184.05 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 143168754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).