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

C15H23BClN3O3 — CID 71632764

IUPAC2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
SMILESCC(C)N(C(=O)CCl)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H23BClN3O3/c1-10(2)20(12(21)7-17)13-18-8-11(9-19-13)16-22-14(3,4)15(5,6)23-16/h8-10H,7H2,1-6H3
InChIKeyASBDXURCTMPCHB-UHFFFAOYSA-N
MW339.63 g/mol
LogP1.76
Rot. Bonds4

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

2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide (PubChem CID 71632764) has the molecular formula C15H23BClN3O3 and a molecular weight of 339.63 g/mol. Its IUPAC name is 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
PubChem CID71632764
Molecular FormulaC15H23BClN3O3
Molecular Weight339.63 g/mol
Exact Mass339.15
IUPAC Name2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
SMILESCC(C)N(C(=O)CCl)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H23BClN3O3/c1-10(2)20(12(21)7-17)13-18-8-11(9-19-13)16-22-14(3,4)15(5,6)23-16/h8-10H,7H2,1-6H3
InChIKeyASBDXURCTMPCHB-UHFFFAOYSA-N
XLogP1.76
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.63
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide?
The IUPAC name of 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide (CID 71632764) is 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide is CC(C)N(C(=O)CCl)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide?
The InChIKey is ASBDXURCTMPCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BClN3O3/c1-10(2)20(12(21)7-17)13-18-8-11(9-19-13)16-22-14(3,4)15(5,6)23-16/h8-10H,7H2,1-6H3.
What are the key properties of 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide?
2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide has a molecular weight of 339.63 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 71632764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).