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

C17H30BN5O2 — CID 99935212

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

2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine (PubChem CID 99935212) has the molecular formula C17H30BN5O2 and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine
• PubChem CID: 99935212
• Molecular Formula: C17H30BN5O2
• Molecular Weight: 347.27 g/mol
• Exact Mass: 347.25
• IUPAC Name: 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine
• SMILES: C[C@@H]1CN(CCN)CCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C17H30BN5O2/c1-13-12-22(7-6-19)8-9-23(13)15-20-10-14(11-21-15)18-24-16(2,3)17(4,5)25-18/h10-11,13H,6-9,12,19H2,1-5H3/t13-/m1/s1
• InChIKey: UBIYZHWUUMRSQG-CYBMUJFWSA-N
• XLogP: 0.25
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.27
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine?

The IUPAC name of 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine (CID 99935212) is 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine.

What is the SMILES notation for 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine?

The canonical SMILES for 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine is C[C@@H]1CN(CCN)CCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine?

The InChIKey is UBIYZHWUUMRSQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30BN5O2/c1-13-12-22(7-6-19)8-9-23(13)15-20-10-14(11-21-15)18-24-16(2,3)17(4,5)25-18/h10-11,13H,6-9,12,19H2,1-5H3/t13-/m1/s1.

What are the key properties of 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine?

2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine has a molecular weight of 347.27 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 99935212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).