(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid

C11H19BN2O4 — CID 56844435

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid
SMILESCOc1ncc(B(O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C11H19BN2O4/c1-10(2,15)11(3,4)18-12(16)8-6-13-9(17-5)14-7-8/h6-7,15-16H,1-5H3
InChIKeyHPKFJYLNOVLSIS-UHFFFAOYSA-N
MW254.09 g/mol
LogP-0.26
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid (PubChem CID 56844435) has the molecular formula C11H19BN2O4 and a molecular weight of 254.09 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid
PubChem CID56844435
Molecular FormulaC11H19BN2O4
Molecular Weight254.09 g/mol
Exact Mass254.14
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid
SMILESCOc1ncc(B(O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C11H19BN2O4/c1-10(2,15)11(3,4)18-12(16)8-6-13-9(17-5)14-7-8/h6-7,15-16H,1-5H3
InChIKeyHPKFJYLNOVLSIS-UHFFFAOYSA-N
XLogP-0.26
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid (CID 56844435) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid is COc1ncc(B(O)OC(C)(C)C(C)(C)O)cn1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid?
The InChIKey is HPKFJYLNOVLSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BN2O4/c1-10(2,15)11(3,4)18-12(16)8-6-13-9(17-5)14-7-8/h6-7,15-16H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid has a molecular weight of 254.09 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid is sourced from PubChem (CID 56844435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).