(2,4-dimethoxypyrimidin-5-yl)boronic acid

C6H9BN2O4 — CID 2736209

IUPAC(2,4-dimethoxypyrimidin-5-yl)boronic acid
SMILESCOc1ncc(B(O)O)c(OC)n1
InChIInChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3
InChIKeyLKGKUACPLXCVOF-UHFFFAOYSA-N
MW183.96 g/mol
LogP-1.83
Rot. Bonds3

About (2,4-dimethoxypyrimidin-5-yl)boronic acid

(2,4-dimethoxypyrimidin-5-yl)boronic acid (PubChem CID 2736209) has the molecular formula C6H9BN2O4 and a molecular weight of 183.96 g/mol. Its IUPAC name is (2,4-dimethoxypyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(2,4-dimethoxypyrimidin-5-yl)boronic acid
PubChem CID2736209
Molecular FormulaC6H9BN2O4
Molecular Weight183.96 g/mol
Exact Mass184.07
IUPAC Name(2,4-dimethoxypyrimidin-5-yl)boronic acid
SMILESCOc1ncc(B(O)O)c(OC)n1
InChIInChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3
InChIKeyLKGKUACPLXCVOF-UHFFFAOYSA-N
XLogP-1.83
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.96
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethoxypyrimidine
CID 137976
Pyrimidine, 2,4-diethoxy-5-methyl-
CID 81612
4-Methoxy-2-pyrimidinamine
CID 67428
5-Iodo-2,4-dimethoxypyrimidine
CID 263416
4-Methoxy-2-methylpyrimidine
CID 535905
2,4-Dimethoxy-5-methylpyrimidine
CID 579948
5-Bromo-4-methoxypyrimidine
CID 12270081
5-Bromo-2,4-dimethoxypyrimidine
CID 255719
2-Chloro-4-methoxypyrimidine
CID 588935
2-Fluoro-4-methoxypyrimidine
CID 21791027
4-Methoxypyrimidine
CID 303830
2-Chloro-5-fluoro-4-methoxypyrimidine
CID 13530704

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxypyrimidin-5-yl)boronic acid?
The IUPAC name of (2,4-dimethoxypyrimidin-5-yl)boronic acid (CID 2736209) is (2,4-dimethoxypyrimidin-5-yl)boronic acid.
What is the SMILES notation for (2,4-dimethoxypyrimidin-5-yl)boronic acid?
The canonical SMILES for (2,4-dimethoxypyrimidin-5-yl)boronic acid is COc1ncc(B(O)O)c(OC)n1.
What is the InChIKey of (2,4-dimethoxypyrimidin-5-yl)boronic acid?
The InChIKey is LKGKUACPLXCVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3.
What are the key properties of (2,4-dimethoxypyrimidin-5-yl)boronic acid?
(2,4-dimethoxypyrimidin-5-yl)boronic acid has a molecular weight of 183.96 g/mol, XLogP of -1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxypyrimidin-5-yl)boronic acid is sourced from PubChem (CID 2736209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).