3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C16H26BN3O3 — CID 170814464

About 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170814464) has the molecular formula C16H26BN3O3 and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
• PubChem CID: 170814464
• Molecular Formula: C16H26BN3O3
• Molecular Weight: 319.21 g/mol
• Exact Mass: 319.21
• IUPAC Name: 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
• SMILES: CCOc1ncc(C=C(CNC)B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C16H26BN3O3/c1-7-21-14-19-9-12(10-20-14)8-13(11-18-6)17-22-15(2,3)16(4,5)23-17/h8-10,18H,7,11H2,1-6H3
• InChIKey: SWTNITHHVYJGFM-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 65.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.21
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The IUPAC name of 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170814464) is 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

What is the SMILES notation for 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The canonical SMILES for 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CCOc1ncc(C=C(CNC)B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The InChIKey is SWTNITHHVYJGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O3/c1-7-21-14-19-9-12(10-20-14)8-13(11-18-6)17-22-15(2,3)16(4,5)23-17/h8-10,18H,7,11H2,1-6H3.

What are the key properties of 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 319.21 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170814464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).