N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide

C17H27BN4O3 — CID 71629056

IUPACN-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C17H27BN4O3/c1-12(23)21-14-6-8-22(9-7-14)15-19-10-13(11-20-15)18-24-16(2,3)17(4,5)25-18/h10-11,14H,6-9H2,1-5H3,(H,21,23)
InChIKeyTYUBJYMLENNETP-UHFFFAOYSA-N
MW346.24 g/mol
LogP0.88
Rot. Bonds3

About N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide

N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide (PubChem CID 71629056) has the molecular formula C17H27BN4O3 and a molecular weight of 346.24 g/mol. Its IUPAC name is N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide
PubChem CID71629056
Molecular FormulaC17H27BN4O3
Molecular Weight346.24 g/mol
Exact Mass346.22
IUPAC NameN-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C17H27BN4O3/c1-12(23)21-14-6-8-22(9-7-14)15-19-10-13(11-20-15)18-24-16(2,3)17(4,5)25-18/h10-11,14H,6-9H2,1-5H3,(H,21,23)
InChIKeyTYUBJYMLENNETP-UHFFFAOYSA-N
XLogP0.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
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 N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide (CID 71629056) is N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The InChIKey is TYUBJYMLENNETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN4O3/c1-12(23)21-14-6-8-22(9-7-14)15-19-10-13(11-20-15)18-24-16(2,3)17(4,5)25-18/h10-11,14H,6-9H2,1-5H3,(H,21,23).
What are the key properties of N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide has a molecular weight of 346.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 71629056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).