3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide

C19H18N8O3 — CID 123677698

About 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide

3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide (PubChem CID 123677698) has the molecular formula C19H18N8O3 and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide.

Molecular Properties

• Compound Name: 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide
• PubChem CID: 123677698
• Molecular Formula: C19H18N8O3
• Molecular Weight: 406.41 g/mol
• Exact Mass: 406.15
• IUPAC Name: 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide
• SMILES: [H]/N=C(\C(=O)NC1COC1)C(/N=N/[H])C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
• InChI: InChI=1S/C19H18N8O3/c20-15(17(28)22-12-9-30-10-12)16(26-21)18(29)24-14-6-7-27-8-13(23-19(27)25-14)11-4-2-1-3-5-11/h1-8,12,16,20-21H,9-10H2,(H,22,28)(H,23,24,25,29)/b20-15-,26-21+
• InChIKey: PCDYHXOYXBRWOE-IDQIGBLASA-N
• XLogP: 1.27
• TPSA: 157.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.41
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide?

The IUPAC name of 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide (CID 123677698) is 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide.

What is the SMILES notation for 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide?

The canonical SMILES for 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide is [H]/N=C(\C(=O)NC1COC1)C(/N=N/[H])C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1.

What is the InChIKey of 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide?

The InChIKey is PCDYHXOYXBRWOE-IDQIGBLASA-N. The full InChI is InChI=1S/C19H18N8O3/c20-15(17(28)22-12-9-30-10-12)16(26-21)18(29)24-14-6-7-27-8-13(23-19(27)25-14)11-4-2-1-3-5-11/h1-8,12,16,20-21H,9-10H2,(H,22,28)(H,23,24,25,29)/b20-15-,26-21+.

What are the key properties of 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide?

3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide has a molecular weight of 406.41 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-diazenyl-2-imino-N-(oxetan-3-yl)-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide is sourced from PubChem (CID 123677698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).