2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol

C16H27BN4O3 — CID 71633865

IUPAC2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol
SMILESCC1(C)OB(c2cnc(N3CCC(NCCO)C3)nc2)OC1(C)C
InChIInChI=1S/C16H27BN4O3/c1-15(2)16(3,4)24-17(23-15)12-9-19-14(20-10-12)21-7-5-13(11-21)18-6-8-22/h9-10,13,18,22H,5-8,11H2,1-4H3
InChIKeyLGYKJOOCOPCERQ-UHFFFAOYSA-N
MW334.23 g/mol
LogP-0.06
Rot. Bonds5

About 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol

2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol (PubChem CID 71633865) has the molecular formula C16H27BN4O3 and a molecular weight of 334.23 g/mol. Its IUPAC name is 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol
PubChem CID71633865
Molecular FormulaC16H27BN4O3
Molecular Weight334.23 g/mol
Exact Mass334.22
IUPAC Name2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol
SMILESCC1(C)OB(c2cnc(N3CCC(NCCO)C3)nc2)OC1(C)C
InChIInChI=1S/C16H27BN4O3/c1-15(2)16(3,4)24-17(23-15)12-9-19-14(20-10-12)21-7-5-13(11-21)18-6-8-22/h9-10,13,18,22H,5-8,11H2,1-4H3
InChIKeyLGYKJOOCOPCERQ-UHFFFAOYSA-N
XLogP-0.06
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol?
The IUPAC name of 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol (CID 71633865) is 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol?
The canonical SMILES for 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol is CC1(C)OB(c2cnc(N3CCC(NCCO)C3)nc2)OC1(C)C.
What is the InChIKey of 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol?
The InChIKey is LGYKJOOCOPCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN4O3/c1-15(2)16(3,4)24-17(23-15)12-9-19-14(20-10-12)21-7-5-13(11-21)18-6-8-22/h9-10,13,18,22H,5-8,11H2,1-4H3.
What are the key properties of 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol?
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol has a molecular weight of 334.23 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol is sourced from PubChem (CID 71633865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).