4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C30H32N6O4 — CID 58729034

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 58729034) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 58729034
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: CNc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H32N6O4/c1-18-22(8-7-9-23(18)34-28(37)19-10-12-20(13-11-19)30(2,3)4)25-17-35(6)29(38)27(33-25)32-21-14-15-24(31-5)26(16-21)36(39)40/h7-17,31H,1-6H3,(H,32,33)(H,34,37)
• InChIKey: VXATUSWJXSATSV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 58729034) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide is CNc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1[N+](=O)[O-].

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The InChIKey is VXATUSWJXSATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-18-22(8-7-9-23(18)34-28(37)19-10-12-20(13-11-19)30(2,3)4)25-17-35(6)29(38)27(33-25)32-21-14-15-24(31-5)26(16-21)36(39)40/h7-17,31H,1-6H3,(H,32,33)(H,34,37).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 540.62 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 58729034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).