8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide

C21H23Br2N5O4 — CID 164563158

About 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide

8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide (PubChem CID 164563158) has the molecular formula C21H23Br2N5O4 and a molecular weight of 569.25 g/mol. Its IUPAC name is 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide.

Molecular Properties

• Compound Name: 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide
• PubChem CID: 164563158
• Molecular Formula: C21H23Br2N5O4
• Molecular Weight: 569.25 g/mol
• Exact Mass: 567.01
• IUPAC Name: 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide
• SMILES: C/C(N)=N\C(=N\c1cc(Br)cnc1Br)C1OC2COC(c3ccccc3)OC2C(N)C1O
• InChI: InChI=1S/C21H23Br2N5O4/c1-10(24)27-20(28-13-7-12(22)8-26-19(13)23)18-16(29)15(25)17-14(31-18)9-30-21(32-17)11-5-3-2-4-6-11/h2-8,14-18,21,29H,9,25H2,1H3,(H2,24,27,28)
• InChIKey: DAZWWLNKZLIESJ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.25
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide?

The IUPAC name of 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide (CID 164563158) is 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide.

What is the SMILES notation for 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide?

The canonical SMILES for 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide is C/C(N)=N\C(=N\c1cc(Br)cnc1Br)C1OC2COC(c3ccccc3)OC2C(N)C1O.

What is the InChIKey of 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide?

The InChIKey is DAZWWLNKZLIESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2N5O4/c1-10(24)27-20(28-13-7-12(22)8-26-19(13)23)18-16(29)15(25)17-14(31-18)9-30-21(32-17)11-5-3-2-4-6-11/h2-8,14-18,21,29H,9,25H2,1H3,(H2,24,27,28).

What are the key properties of 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide?

8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide has a molecular weight of 569.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-N-(1-aminoethylidene)-N'-(2,5-dibromo-3-pyridinyl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboximidamide is sourced from PubChem (CID 164563158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).