methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate

C13H19BN2O4 — CID 68955365

IUPACmethyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)9-7-15-10(16-8-9)6-11(17)18-5/h7-8H,6H2,1-5H3
InChIKeyZOWYQAZFMPWDOJ-UHFFFAOYSA-N
MW278.12 g/mol
LogP0.49
Rot. Bonds3

About methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate

methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate (PubChem CID 68955365) has the molecular formula C13H19BN2O4 and a molecular weight of 278.12 g/mol. Its IUPAC name is methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate
PubChem CID68955365
Molecular FormulaC13H19BN2O4
Molecular Weight278.12 g/mol
Exact Mass278.14
IUPAC Namemethyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)9-7-15-10(16-8-9)6-11(17)18-5/h7-8H,6H2,1-5H3
InChIKeyZOWYQAZFMPWDOJ-UHFFFAOYSA-N
XLogP0.49
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 50.49
H-Bond Donors ≤ 50
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 methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate?
The IUPAC name of methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate (CID 68955365) is methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate is COC(=O)Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate?
The InChIKey is ZOWYQAZFMPWDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)9-7-15-10(16-8-9)6-11(17)18-5/h7-8H,6H2,1-5H3.
What are the key properties of methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate?
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate has a molecular weight of 278.12 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate is sourced from PubChem (CID 68955365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).