4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine

C10H15BN2O3 — CID 170601004

IUPAC4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine
SMILESCCc1ccnc(OC2CCB(O)OC2)n1
InChIInChI=1S/C10H15BN2O3/c1-2-8-4-6-12-10(13-8)16-9-3-5-11(14)15-7-9/h4,6,9,14H,2-3,5,7H2,1H3
InChIKeyQHXDJQPYTXUPLA-UHFFFAOYSA-N
MW222.05 g/mol
LogP0.69
Rot. Bonds3

About 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine

4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine (PubChem CID 170601004) has the molecular formula C10H15BN2O3 and a molecular weight of 222.05 g/mol. Its IUPAC name is 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine.

Molecular Properties

Compound Name4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine
PubChem CID170601004
Molecular FormulaC10H15BN2O3
Molecular Weight222.05 g/mol
Exact Mass222.12
IUPAC Name4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine
SMILESCCc1ccnc(OC2CCB(O)OC2)n1
InChIInChI=1S/C10H15BN2O3/c1-2-8-4-6-12-10(13-8)16-9-3-5-11(14)15-7-9/h4,6,9,14H,2-3,5,7H2,1H3
InChIKeyQHXDJQPYTXUPLA-UHFFFAOYSA-N
XLogP0.69
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 50.69
H-Bond Donors ≤ 51
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 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine?
The IUPAC name of 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine (CID 170601004) is 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine.
What is the SMILES notation for 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine?
The canonical SMILES for 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine is CCc1ccnc(OC2CCB(O)OC2)n1.
What is the InChIKey of 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine?
The InChIKey is QHXDJQPYTXUPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN2O3/c1-2-8-4-6-12-10(13-8)16-9-3-5-11(14)15-7-9/h4,6,9,14H,2-3,5,7H2,1H3.
What are the key properties of 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine?
4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine has a molecular weight of 222.05 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-hydroxyoxaborinan-5-yl)oxypyrimidine is sourced from PubChem (CID 170601004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).