2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol

C13H21BN2O3 — CID 66520340

IUPAC2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H21BN2O3/c1-11(2,17)10-15-7-9(8-16-10)14-18-12(3,4)13(5,6)19-14/h7-8,17H,1-6H3
InChIKeyJBKQHCAUZJBAND-UHFFFAOYSA-N
MW264.13 g/mol
LogP1.00
Rot. Bonds2

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

2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol (PubChem CID 66520340) has the molecular formula C13H21BN2O3 and a molecular weight of 264.13 g/mol. Its IUPAC name is 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol
PubChem CID66520340
Molecular FormulaC13H21BN2O3
Molecular Weight264.13 g/mol
Exact Mass264.16
IUPAC Name2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H21BN2O3/c1-11(2,17)10-15-7-9(8-16-10)14-18-12(3,4)13(5,6)19-14/h7-8,17H,1-6H3
InChIKeyJBKQHCAUZJBAND-UHFFFAOYSA-N
XLogP1.00
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 51.00
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 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol (CID 66520340) is 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol?
The InChIKey is JBKQHCAUZJBAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O3/c1-11(2,17)10-15-7-9(8-16-10)14-18-12(3,4)13(5,6)19-14/h7-8,17H,1-6H3.
What are the key properties of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol?
2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol has a molecular weight of 264.13 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 66520340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).