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

C24H25ClN6O2 — CID 11016071

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C24H25ClN6O2/c25-21-20(16-5-2-1-3-6-16)31(24(33)23(30-21)29-18-7-4-8-18)14-19(32)28-13-15-9-11-17(12-10-15)22(26)27/h1-3,5-6,9-12,18H,4,7-8,13-14H2,(H3,26,27)(H,28,32)(H,29,30)
InChIKeyVZWRMPXNNHXNHC-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.13
Rot. Bonds8

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

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (PubChem CID 11016071) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
PubChem CID11016071
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C24H25ClN6O2/c25-21-20(16-5-2-1-3-6-16)31(24(33)23(30-21)29-18-7-4-8-18)14-19(32)28-13-15-9-11-17(12-10-15)22(26)27/h1-3,5-6,9-12,18H,4,7-8,13-14H2,(H3,26,27)(H,28,32)(H,29,30)
InChIKeyVZWRMPXNNHXNHC-UHFFFAOYSA-N
XLogP3.13
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.13
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-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
2-{3-[(3-aminopropyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11081135
(6s)-N-(4-Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo-4,6,7,8-Tetrahydropyrrolo[1,2-A]pyrazine-6-Carboxamide
CID 11754502
(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
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-[3-(methylamino)phenyl]-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 10864521

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (CID 11016071) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCC3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is VZWRMPXNNHXNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c25-21-20(16-5-2-1-3-6-16)31(24(33)23(30-21)29-18-7-4-8-18)14-19(32)28-13-15-9-11-17(12-10-15)22(26)27/h1-3,5-6,9-12,18H,4,7-8,13-14H2,(H3,26,27)(H,28,32)(H,29,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 464.96 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclobutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 11016071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).