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

C29H29N5O4 — CID 174563976

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

2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 174563976) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 174563976
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc([N+](=O)[O-])cc3)n2)c1C
• InChI: InChI=1S/C29H29N5O4/c1-4-5-9-20-10-6-7-11-24(20)28(35)32-25-13-8-12-23(19(25)2)26-18-33(3)29(36)27(31-26)30-21-14-16-22(17-15-21)34(37)38/h6-8,10-18H,4-5,9H2,1-3H3,(H,30,31)(H,32,35)
• InChIKey: AYWANTUDQCKXIK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide (CID 174563976) is 2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc([N+](=O)[O-])cc3)n2)c1C.

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

The InChIKey is AYWANTUDQCKXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-4-5-9-20-10-6-7-11-24(20)28(35)32-25-13-8-12-23(19(25)2)26-18-33(3)29(36)27(31-26)30-21-14-16-22(17-15-21)34(37)38/h6-8,10-18H,4-5,9H2,1-3H3,(H,30,31)(H,32,35).

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

2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 511.58 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 174563976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).