2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C21H22ClN7O2 — CID 11102236

IUPAC2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC)c2=O)cc1
InChIInChI=1S/C21H22ClN7O2/c1-26-20-21(31)29(17(18(22)28-20)14-3-2-4-15(23)9-14)11-16(30)27-10-12-5-7-13(8-6-12)19(24)25/h2-9H,10-11,23H2,1H3,(H3,24,25)(H,26,28)(H,27,30)
InChIKeyHIXQZUJVMIZJLX-UHFFFAOYSA-N
MW439.91 g/mol
LogP1.79
Rot. Bonds7

About 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11102236) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID11102236
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC)c2=O)cc1
InChIInChI=1S/C21H22ClN7O2/c1-26-20-21(31)29(17(18(22)28-20)14-3-2-4-15(23)9-14)11-16(30)27-10-12-5-7-13(8-6-12)19(24)25/h2-9H,10-11,23H2,1H3,(H3,24,25)(H,26,28)(H,27,30)
InChIKeyHIXQZUJVMIZJLX-UHFFFAOYSA-N
XLogP1.79
TPSA151.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11102236) is 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC)c2=O)cc1.
What is the InChIKey of 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is HIXQZUJVMIZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-26-20-21(31)29(17(18(22)28-20)14-3-2-4-15(23)9-14)11-16(30)27-10-12-5-7-13(8-6-12)19(24)25/h2-9H,10-11,23H2,1H3,(H3,24,25)(H,26,28)(H,27,30).
What are the key properties of 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 439.91 g/mol, XLogP of 1.79, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-3-chloro-5-(methylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11102236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).