4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane

C21H35BBrN5O2S — CID 144889226

About 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane

4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane (PubChem CID 144889226) has the molecular formula C21H35BBrN5O2S and a molecular weight of 512.33 g/mol. Its IUPAC name is 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane.

Molecular Properties

• Compound Name: 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane
• PubChem CID: 144889226
• Molecular Formula: C21H35BBrN5O2S
• Molecular Weight: 512.33 g/mol
• Exact Mass: 511.18
• IUPAC Name: 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane
• SMILES: CC.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NSN(C)C.Nc1cc(Br)ccn1
• InChI: InChI=1S/C14H24BN3O2S.C5H5BrN2.C2H6/c1-10-12(17-21-18(6)7)8-11(9-16-10)15-19-13(2,3)14(4,5)20-15;6-4-1-2-8-5(7)3-4;1-2/h8-9,17H,1-7H3;1-3H,(H2,7,8);1-2H3
• InChIKey: RHSZOVCWFNUYSG-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 85.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.33
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane?

The IUPAC name of 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane (CID 144889226) is 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane.

What is the SMILES notation for 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane?

The canonical SMILES for 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane is CC.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NSN(C)C.Nc1cc(Br)ccn1.

What is the InChIKey of 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane?

The InChIKey is RHSZOVCWFNUYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BN3O2S.C5H5BrN2.C2H6/c1-10-12(17-21-18(6)7)8-11(9-16-10)15-19-13(2,3)14(4,5)20-15;6-4-1-2-8-5(7)3-4;1-2/h8-9,17H,1-7H3;1-3H,(H2,7,8);1-2H3.

What are the key properties of 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane?

4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane has a molecular weight of 512.33 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane is sourced from PubChem (CID 144889226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).