2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide

C26H23ClN6O2 — CID 11827030

IUPAC2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(Nc3ccccc3)c2=O)cc1
InChIInChI=1S/C26H23ClN6O2/c27-23-22(18-7-3-1-4-8-18)33(26(35)25(32-23)31-20-9-5-2-6-10-20)16-21(34)30-15-17-11-13-19(14-12-17)24(28)29/h1-14H,15-16H2,(H3,28,29)(H,30,34)(H,31,32)
InChIKeyOXNGDCXXOBGZNA-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.91
Rot. Bonds8

About 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11827030) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID11827030
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(Nc3ccccc3)c2=O)cc1
InChIInChI=1S/C26H23ClN6O2/c27-23-22(18-7-3-1-4-8-18)33(26(35)25(32-23)31-20-9-5-2-6-10-20)16-21(34)30-15-17-11-13-19(14-12-17)24(28)29/h1-14H,15-16H2,(H3,28,29)(H,30,34)(H,31,32)
InChIKeyOXNGDCXXOBGZNA-UHFFFAOYSA-N
XLogP3.91
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11827030) is 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(Nc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is OXNGDCXXOBGZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c27-23-22(18-7-3-1-4-8-18)33(26(35)25(32-23)31-20-9-5-2-6-10-20)16-21(34)30-15-17-11-13-19(14-12-17)24(28)29/h1-14H,15-16H2,(H3,28,29)(H,30,34)(H,31,32).
What are the key properties of 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 486.96 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilino-5-chloro-2-oxo-6-phenylpyrazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11827030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).