[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate

C25H30N6O4S — CID 122648074

About [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate

[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate (PubChem CID 122648074) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate.

Molecular Properties

• Compound Name: [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
• PubChem CID: 122648074
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1ccc(CNCCOC)cc1)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N
• InChI: InChI=1S/C25H30N6O4S/c1-16(2)36(32,33)20-10-8-18(9-11-20)21-15-30-23(26)22(31-21)25(28)35-24(27)19-6-4-17(5-7-19)14-29-12-13-34-3/h4-11,15-16,27-29H,12-14H2,1-3H3,(H2,26,30)/b27-24+,28-25-
• InChIKey: UAIUHQSMOVOJRW-BOQRKYGMSA-N
• XLogP: 3.01
• TPSA: 164.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?

The IUPAC name of [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate (CID 122648074) is [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate.

What is the SMILES notation for [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?

The canonical SMILES for [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNCCOC)cc1)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N.

What is the InChIKey of [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?

The InChIKey is UAIUHQSMOVOJRW-BOQRKYGMSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-16(2)36(32,33)20-10-8-18(9-11-20)21-15-30-23(26)22(31-21)25(28)35-24(27)19-6-4-17(5-7-19)14-29-12-13-34-3/h4-11,15-16,27-29H,12-14H2,1-3H3,(H2,26,30)/b27-24+,28-25-.

What are the key properties of [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?

[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate has a molecular weight of 510.62 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate is sourced from PubChem (CID 122648074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).