2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C11H17BN2O3 — CID 53440592

IUPAC2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C11H17BN2O3/c1-10(2)11(3,4)17-12(16-10)8-6-13-9(15-5)14-7-8/h6-7H,1-5H3
InChIKeyNPIOFBGJGBMTRC-UHFFFAOYSA-N
MW236.08 g/mol
LogP0.78
Rot. Bonds2

About 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 53440592) has the molecular formula C11H17BN2O3 and a molecular weight of 236.08 g/mol. Its IUPAC name is 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

Compound Name2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
PubChem CID53440592
Molecular FormulaC11H17BN2O3
Molecular Weight236.08 g/mol
Exact Mass236.13
IUPAC Name2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C11H17BN2O3/c1-10(2)11(3,4)17-12(16-10)8-6-13-9(15-5)14-7-8/h6-7H,1-5H3
InChIKeyNPIOFBGJGBMTRC-UHFFFAOYSA-N
XLogP0.78
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.78
H-Bond Donors ≤ 50
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 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The IUPAC name of 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 53440592) is 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.
What is the SMILES notation for 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The canonical SMILES for 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is COc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The InChIKey is NPIOFBGJGBMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O3/c1-10(2)11(3,4)17-12(16-10)8-6-13-9(15-5)14-7-8/h6-7H,1-5H3.
What are the key properties of 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 236.08 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 53440592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).