(2-phenylmethoxypyrimidin-5-yl)boronic acid

C11H11BN2O3 — CID 46739560

IUPAC(2-phenylmethoxypyrimidin-5-yl)boronic acid
SMILESOB(O)c1cnc(OCc2ccccc2)nc1
InChIInChI=1S/C11H11BN2O3/c15-12(16)10-6-13-11(14-7-10)17-8-9-4-2-1-3-5-9/h1-7,15-16H,8H2
InChIKeyCYHDQODLSLRGRH-UHFFFAOYSA-N
MW230.03 g/mol
LogP-0.26
Rot. Bonds4

About (2-phenylmethoxypyrimidin-5-yl)boronic acid

(2-phenylmethoxypyrimidin-5-yl)boronic acid (PubChem CID 46739560) has the molecular formula C11H11BN2O3 and a molecular weight of 230.03 g/mol. Its IUPAC name is (2-phenylmethoxypyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(2-phenylmethoxypyrimidin-5-yl)boronic acid
PubChem CID46739560
Molecular FormulaC11H11BN2O3
Molecular Weight230.03 g/mol
Exact Mass230.09
IUPAC Name(2-phenylmethoxypyrimidin-5-yl)boronic acid
SMILESOB(O)c1cnc(OCc2ccccc2)nc1
InChIInChI=1S/C11H11BN2O3/c15-12(16)10-6-13-11(14-7-10)17-8-9-4-2-1-3-5-9/h1-7,15-16H,8H2
InChIKeyCYHDQODLSLRGRH-UHFFFAOYSA-N
XLogP-0.26
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.03
LogP ≤ 5-0.26
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-phenylmethoxypyrimidin-5-yl)boronic acid?
The IUPAC name of (2-phenylmethoxypyrimidin-5-yl)boronic acid (CID 46739560) is (2-phenylmethoxypyrimidin-5-yl)boronic acid.
What is the SMILES notation for (2-phenylmethoxypyrimidin-5-yl)boronic acid?
The canonical SMILES for (2-phenylmethoxypyrimidin-5-yl)boronic acid is OB(O)c1cnc(OCc2ccccc2)nc1.
What is the InChIKey of (2-phenylmethoxypyrimidin-5-yl)boronic acid?
The InChIKey is CYHDQODLSLRGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BN2O3/c15-12(16)10-6-13-11(14-7-10)17-8-9-4-2-1-3-5-9/h1-7,15-16H,8H2.
What are the key properties of (2-phenylmethoxypyrimidin-5-yl)boronic acid?
(2-phenylmethoxypyrimidin-5-yl)boronic acid has a molecular weight of 230.03 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylmethoxypyrimidin-5-yl)boronic acid is sourced from PubChem (CID 46739560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).