4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C31H34N4O4 — CID 58729009

About 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 58729009) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• PubChem CID: 58729009
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• SMILES: COc1cc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1CO
• InChI: InChI=1S/C31H34N4O4/c1-19-24(8-7-9-25(19)34-29(37)20-10-13-22(14-11-20)31(2,3)4)26-17-35(5)30(38)28(33-26)32-23-15-12-21(18-36)27(16-23)39-6/h7-17,36H,18H2,1-6H3,(H,32,33)(H,34,37)
• InChIKey: YZOAKGYPDSUHLS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 58729009) is 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is COc1cc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1CO.

What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The InChIKey is YZOAKGYPDSUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-19-24(8-7-9-25(19)34-29(37)20-10-13-22(14-11-20)31(2,3)4)26-17-35(5)30(38)28(33-26)32-23-15-12-21(18-36)27(16-23)39-6/h7-17,36H,18H2,1-6H3,(H,32,33)(H,34,37).

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

4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 526.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 58729009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).