[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid

C9H12BFN2O3 — CID 146992522

IUPAC[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1c(OCCF)ncnc1C1CC1
InChIInChI=1S/C9H12BFN2O3/c11-3-4-16-9-7(10(14)15)8(6-1-2-6)12-5-13-9/h5-6,14-15H,1-4H2
InChIKeyAQLSWMXNIKSEGU-UHFFFAOYSA-N
MW226.02 g/mol
LogP-0.62
Rot. Bonds5

About [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid

[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid (PubChem CID 146992522) has the molecular formula C9H12BFN2O3 and a molecular weight of 226.02 g/mol. Its IUPAC name is [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid
PubChem CID146992522
Molecular FormulaC9H12BFN2O3
Molecular Weight226.02 g/mol
Exact Mass226.09
IUPAC Name[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1c(OCCF)ncnc1C1CC1
InChIInChI=1S/C9H12BFN2O3/c11-3-4-16-9-7(10(14)15)8(6-1-2-6)12-5-13-9/h5-6,14-15H,1-4H2
InChIKeyAQLSWMXNIKSEGU-UHFFFAOYSA-N
XLogP-0.62
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.02
LogP ≤ 5-0.62
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-(2,2-Difluoroethoxy)-5,6,7,8-tetrahydroquinazoline
CID 126954579
4-Tert-butyl-6-(2,2-difluoroethoxy)pyrimidine
CID 58088188
4-Tert-butyl-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 58088266
4-Methoxy-6-propan-2-yl-5-(trifluoromethyl)pyrimidine
CID 58115651
2-Chloro-4-cyclopropyl-5-fluoro-6-methoxypyrimidine
CID 58252174
4-But-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine
CID 86001386
5-Fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine
CID 86001387
4-Cyclopropyl-5-fluoro-6-methoxypyrimidin-2-amine
CID 89037245
4-Cyclopropyl-5-fluoro-6-methoxy-2-propan-2-ylpyrimidine
CID 89935529
4-Cyclopropyl-5-fluoro-6-methoxy-2-methylpyrimidine
CID 89945906
4-But-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine
CID 90716026
4-cyclopropyl-5-fluoro-6-methoxy-N,N-dimethylpyrimidin-2-amine
CID 121478453

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid?
The IUPAC name of [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid (CID 146992522) is [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid is OB(O)c1c(OCCF)ncnc1C1CC1.
What is the InChIKey of [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid?
The InChIKey is AQLSWMXNIKSEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFN2O3/c11-3-4-16-9-7(10(14)15)8(6-1-2-6)12-5-13-9/h5-6,14-15H,1-4H2.
What are the key properties of [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid?
[4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid has a molecular weight of 226.02 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-6-(2-fluoroethoxy)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 146992522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).