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

C17H15BN2O3 — CID 22446906

IUPAC[2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(-c2ccc(OCc3ccccc3)cc2)nc1
InChIInChI=1S/C17H15BN2O3/c21-18(22)15-10-19-17(20-11-15)14-6-8-16(9-7-14)23-12-13-4-2-1-3-5-13/h1-11,21-22H,12H2
InChIKeyCSKJOWXSTHHBDD-UHFFFAOYSA-N
MW306.13 g/mol
LogP1.40
Rot. Bonds5

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

[2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid (PubChem CID 22446906) has the molecular formula C17H15BN2O3 and a molecular weight of 306.13 g/mol. Its IUPAC name is [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid
PubChem CID22446906
Molecular FormulaC17H15BN2O3
Molecular Weight306.13 g/mol
Exact Mass306.12
IUPAC Name[2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(-c2ccc(OCc3ccccc3)cc2)nc1
InChIInChI=1S/C17H15BN2O3/c21-18(22)15-10-19-17(20-11-15)14-6-8-16(9-7-14)23-12-13-4-2-1-3-5-13/h1-11,21-22H,12H2
InChIKeyCSKJOWXSTHHBDD-UHFFFAOYSA-N
XLogP1.40
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4-phenylmethoxyphenyl)boronic acid
CID 2734314
2-phenyl-5-phenylmethoxypyrimidine
CID 151774114
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
2-(4-phenylmethoxyphenyl)quinoxaline
CID 902798
[4-(2-phenylmethoxyethoxy)phenyl]boronic acid
CID 23134166
2-benzyl-5-(4-phenylmethoxyphenyl)pyrimidine
CID 174577128
4-phenylmethoxybenzoic acid
CID 68896574
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
[2-(3-phenylmethoxyphenyl)pyrimidin-5-yl]methanol
CID 172877663
2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
CID 19386221
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
[5-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methanol
CID 53273724

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid (CID 22446906) is [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid is OB(O)c1cnc(-c2ccc(OCc3ccccc3)cc2)nc1.
What is the InChIKey of [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid?
The InChIKey is CSKJOWXSTHHBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BN2O3/c21-18(22)15-10-19-17(20-11-15)14-6-8-16(9-7-14)23-12-13-4-2-1-3-5-13/h1-11,21-22H,12H2.
What are the key properties of [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid?
[2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid has a molecular weight of 306.13 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 22446906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).