tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine

C18H22I2N6O2 — CID 158597240

About tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine

tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine (PubChem CID 158597240) has the molecular formula C18H22I2N6O2 and a molecular weight of 608.22 g/mol. Its IUPAC name is tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine.

Molecular Properties

• Compound Name: tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine
• PubChem CID: 158597240
• Molecular Formula: C18H22I2N6O2
• Molecular Weight: 608.22 g/mol
• Exact Mass: 607.99
• IUPAC Name: tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine
• SMILES: CC(C)(C)OC(=O)NCc1nc2ccc(I)cc2[nH]1.Nc1ccc(I)nc1N
• InChI: InChI=1S/C13H16IN3O2.C5H6IN3/c1-13(2,3)19-12(18)15-7-11-16-9-5-4-8(14)6-10(9)17-11;6-4-2-1-3(7)5(8)9-4/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17);1-2H,7H2,(H2,8,9)
• InChIKey: HVELWGGZTYXEDR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 131.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.22
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine?

The IUPAC name of tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine (CID 158597240) is tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine.

What is the SMILES notation for tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine?

The canonical SMILES for tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine is CC(C)(C)OC(=O)NCc1nc2ccc(I)cc2[nH]1.Nc1ccc(I)nc1N.

What is the InChIKey of tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine?

The InChIKey is HVELWGGZTYXEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O2.C5H6IN3/c1-13(2,3)19-12(18)15-7-11-16-9-5-4-8(14)6-10(9)17-11;6-4-2-1-3(7)5(8)9-4/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17);1-2H,7H2,(H2,8,9).

What are the key properties of tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine?

tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine has a molecular weight of 608.22 g/mol, XLogP of 4.04, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine is sourced from PubChem (CID 158597240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).