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

C27H25ClN6O2 — CID 11762839

IUPAC2-[3-(benzylamino)-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(NCc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H25ClN6O2/c28-24-23(20-9-5-2-6-10-20)34(27(36)26(33-24)32-16-18-7-3-1-4-8-18)17-22(35)31-15-19-11-13-21(14-12-19)25(29)30/h1-14H,15-17H2,(H3,29,30)(H,31,35)(H,32,33)
InChIKeyPOBRKUJXLKRHCP-UHFFFAOYSA-N
MW500.99 g/mol
LogP3.78
Rot. Bonds9

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

2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11762839) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID11762839
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC Name2-[3-(benzylamino)-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(NCc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H25ClN6O2/c28-24-23(20-9-5-2-6-10-20)34(27(36)26(33-24)32-16-18-7-3-1-4-8-18)17-22(35)31-15-19-11-13-21(14-12-19)25(29)30/h1-14H,15-17H2,(H3,29,30)(H,31,35)(H,32,33)
InChIKeyPOBRKUJXLKRHCP-UHFFFAOYSA-N
XLogP3.78
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 53.78
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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Related Compounds

(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione
CID 4369278
N-[(4-carbamimidoylphenyl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 9934869
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3-methanesulfonamidophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10897344
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3-acetamidophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11006311
2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-(propan-2-ylamino)-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11016112
2-{3-[(4-aminobutyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11049137
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(3-hydroxypropyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 11070689
N-{3-[1-({[(4-carbamimidoylphenyl)methyl]carbamoyl}methyl)-3-chloro-6-oxo-5-[(2-phenylethyl)amino]-1,6-dihydropyrazin-2-yl]phenyl}-2,2,2-trifluoroacetamide
CID 11072236
2-{3-[(3-aminopropyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11081135
(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione
CID 135528485
2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-2-oxo-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10073864
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(2-methoxyethyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 10863632

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11762839) is 2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(benzylamino)-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(NCc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is POBRKUJXLKRHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c28-24-23(20-9-5-2-6-10-20)34(27(36)26(33-24)32-16-18-7-3-1-4-8-18)17-22(35)31-15-19-11-13-21(14-12-19)25(29)30/h1-14H,15-17H2,(H3,29,30)(H,31,35)(H,32,33).
What are the key properties of 2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 500.99 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11762839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).