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

C17H29BN4O3 — CID 99867850

IUPAC2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESC[C@@H]1CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CCN1CCO
InChIInChI=1S/C17H29BN4O3/c1-13-12-22(7-6-21(13)8-9-23)15-19-10-14(11-20-15)18-24-16(2,3)17(4,5)25-18/h10-11,13,23H,6-9,12H2,1-5H3/t13-/m1/s1
InChIKeyHEGAIJJFKHLKIZ-CYBMUJFWSA-N
MW348.26 g/mol
LogP0.28
Rot. Bonds4

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

2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol (PubChem CID 99867850) has the molecular formula C17H29BN4O3 and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol
PubChem CID99867850
Molecular FormulaC17H29BN4O3
Molecular Weight348.26 g/mol
Exact Mass348.23
IUPAC Name2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESC[C@@H]1CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CCN1CCO
InChIInChI=1S/C17H29BN4O3/c1-13-12-22(7-6-21(13)8-9-23)15-19-10-14(11-20-15)18-24-16(2,3)17(4,5)25-18/h10-11,13,23H,6-9,12H2,1-5H3/t13-/m1/s1
InChIKeyHEGAIJJFKHLKIZ-CYBMUJFWSA-N
XLogP0.28
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol (CID 99867850) is 2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol is C[C@@H]1CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CCN1CCO.
What is the InChIKey of 2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is HEGAIJJFKHLKIZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29BN4O3/c1-13-12-22(7-6-21(13)8-9-23)15-19-10-14(11-20-15)18-24-16(2,3)17(4,5)25-18/h10-11,13,23H,6-9,12H2,1-5H3/t13-/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol?
2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 348.26 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 99867850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).