2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde

C23H27N7O4 — CID 142232633

About 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde

2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde (PubChem CID 142232633) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde.

Molecular Properties

• Compound Name: 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde
• PubChem CID: 142232633
• Molecular Formula: C23H27N7O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.21
• IUPAC Name: 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde
• SMILES: C=O.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(C)O)c3)cnc(N)c2=O)cc1
• InChI: InChI=1S/C22H25N7O3.CH2O/c1-12(30)15-6-16(8-17(23)7-15)18-10-28-21(26)22(32)29(18)11-19(31)27-9-13-2-4-14(5-3-13)20(24)25;1-2/h2-8,10,12,30H,9,11,23H2,1H3,(H3,24,25)(H2,26,28)(H,27,31);1H2
• InChIKey: MXSDHDMUUTUWCH-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 203.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde?

The IUPAC name of 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde (CID 142232633) is 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde.

What is the SMILES notation for 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde?

The canonical SMILES for 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde is C=O.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(C)O)c3)cnc(N)c2=O)cc1.

What is the InChIKey of 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde?

The InChIKey is MXSDHDMUUTUWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3.CH2O/c1-12(30)15-6-16(8-17(23)7-15)18-10-28-21(26)22(32)29(18)11-19(31)27-9-13-2-4-14(5-3-13)20(24)25;1-2/h2-8,10,12,30H,9,11,23H2,1H3,(H3,24,25)(H2,26,28)(H,27,31);1H2.

What are the key properties of 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde?

2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde has a molecular weight of 465.51 g/mol, XLogP of 0.54, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde is sourced from PubChem (CID 142232633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).