N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide

C25H37N3O4 — CID 57310985

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide (PubChem CID 57310985) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide
• PubChem CID: 57310985
• Molecular Formula: C25H37N3O4
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.28
• IUPAC Name: N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide
• SMILES: COc1nc(CC(C)C)c(=O)[nH]c1C(=O)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C25H37N3O4/c1-14(2)10-18-21(30)28-19(23(27-18)32-9)22(31)26-13-15-11-16(24(3,4)5)20(29)17(12-15)25(6,7)8/h11-12,14,29H,10,13H2,1-9H3,(H,26,31)(H,28,30)
• InChIKey: TUGQMSZUSXVZAO-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide?

The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide (CID 57310985) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide.

What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide?

The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide is COc1nc(CC(C)C)c(=O)[nH]c1C(=O)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide?

The InChIKey is TUGQMSZUSXVZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-14(2)10-18-21(30)28-19(23(27-18)32-9)22(31)26-13-15-11-16(24(3,4)5)20(29)17(12-15)25(6,7)8/h11-12,14,29H,10,13H2,1-9H3,(H,26,31)(H,28,30).

What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide?

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide is sourced from PubChem (CID 57310985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).