5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C18H14BrN7O2 — CID 6871945

About 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 6871945) has the molecular formula C18H14BrN7O2 and a molecular weight of 440.26 g/mol. Its IUPAC name is 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

• Compound Name: 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• PubChem CID: 6871945
• Molecular Formula: C18H14BrN7O2
• Molecular Weight: 440.26 g/mol
• Exact Mass: 439.04
• IUPAC Name: 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• SMILES: COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc(Br)cc1
• InChI: InChI=1S/C18H14BrN7O2/c1-27-14-5-3-2-4-13(14)21-15-16(23-18-17(22-15)25-28-26-18)24-20-10-11-6-8-12(19)9-7-11/h2-10H,1H3,(H,21,22,25)(H,23,24,26)/b20-10+
• InChIKey: CNRPQNMHGWPMJQ-KEBDBYFISA-N
• XLogP: 3.97
• TPSA: 110.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.26
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The IUPAC name of 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 6871945) is 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

What is the SMILES notation for 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The canonical SMILES for 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc(Br)cc1.

What is the InChIKey of 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The InChIKey is CNRPQNMHGWPMJQ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14BrN7O2/c1-27-14-5-3-2-4-13(14)21-15-16(23-18-17(22-15)25-28-26-18)24-20-10-11-6-8-12(19)9-7-11/h2-10H,1H3,(H,21,22,25)(H,23,24,26)/b20-10+.

What are the key properties of 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 440.26 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 6871945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).