1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide

C22H32BrN7O2 — CID 162014396

About 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide

1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 162014396) has the molecular formula C22H32BrN7O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide
• PubChem CID: 162014396
• Molecular Formula: C22H32BrN7O2
• Molecular Weight: 506.45 g/mol
• Exact Mass: 505.18
• IUPAC Name: 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)N1C(CBr)=CC=CC1N.CC(C)(C)C(=O)Nc1cccc(CN=[N+]=[N-])n1
• InChI: InChI=1S/C11H17BrN2O.C11H15N5O/c1-11(2,3)10(15)14-8(7-12)5-4-6-9(14)13;1-11(2,3)10(17)15-9-6-4-5-8(14-9)7-13-16-12/h4-6,9H,7,13H2,1-3H3;4-6H,7H2,1-3H3,(H,14,15,17)
• InChIKey: YTXGGLOHCMJIEI-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 137.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide?

The IUPAC name of 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide (CID 162014396) is 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide?

The canonical SMILES for 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N1C(CBr)=CC=CC1N.CC(C)(C)C(=O)Nc1cccc(CN=[N+]=[N-])n1.

What is the InChIKey of 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide?

The InChIKey is YTXGGLOHCMJIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O.C11H15N5O/c1-11(2,3)10(15)14-8(7-12)5-4-6-9(14)13;1-11(2,3)10(17)15-9-6-4-5-8(14-9)7-13-16-12/h4-6,9H,7,13H2,1-3H3;4-6H,7H2,1-3H3,(H,14,15,17).

What are the key properties of 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide?

1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 506.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-6-(bromomethyl)-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 162014396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).