6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine

C16H27BN4O2 — CID 170814597

About 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine

6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine (PubChem CID 170814597) has the molecular formula C16H27BN4O2 and a molecular weight of 318.23 g/mol. Its IUPAC name is 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine.

Molecular Properties

• Compound Name: 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
• PubChem CID: 170814597
• Molecular Formula: C16H27BN4O2
• Molecular Weight: 318.23 g/mol
• Exact Mass: 318.22
• IUPAC Name: 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
• SMILES: CNCC(=Cc1cc(N)c(N)nc1C)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C16H27BN4O2/c1-10-11(8-13(18)14(19)21-10)7-12(9-20-6)17-22-15(2,3)16(4,5)23-17/h7-8,20H,9,18H2,1-6H3,(H2,19,21)
• InChIKey: BISORSOMQUCMJR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 95.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.23
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
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 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine?

The IUPAC name of 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine (CID 170814597) is 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine.

What is the SMILES notation for 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine?

The canonical SMILES for 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine is CNCC(=Cc1cc(N)c(N)nc1C)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine?

The InChIKey is BISORSOMQUCMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN4O2/c1-10-11(8-13(18)14(19)21-10)7-12(9-20-6)17-22-15(2,3)16(4,5)23-17/h7-8,20H,9,18H2,1-6H3,(H2,19,21).

What are the key properties of 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine?

6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine has a molecular weight of 318.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine is sourced from PubChem (CID 170814597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).