3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide

C25H23N7O — CID 140507460

IUPAC3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
SMILESN/C(=N\Nc1ccccc1)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
InChIInChI=1S/C25H23N7O/c26-23-22(24(27)32-31-20-12-5-2-6-13-20)30-21(16-28-23)18-10-7-11-19(14-18)25(33)29-15-17-8-3-1-4-9-17/h1-14,16,31H,15H2,(H2,26,28)(H2,27,32)(H,29,33)
InChIKeyWPURTTLTAXWANL-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.39
Rot. Bonds7

About 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide

3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide (PubChem CID 140507460) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide.

Molecular Properties

Compound Name3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
PubChem CID140507460
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
SMILESN/C(=N\Nc1ccccc1)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
InChIInChI=1S/C25H23N7O/c26-23-22(24(27)32-31-20-12-5-2-6-13-20)30-21(16-28-23)18-10-7-11-19(14-18)25(33)29-15-17-8-3-1-4-9-17/h1-14,16,31H,15H2,(H2,26,28)(H2,27,32)(H,29,33)
InChIKeyWPURTTLTAXWANL-UHFFFAOYSA-N
XLogP3.39
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.39
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 87530678
3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 90946975
3-[5-amino-6-[2-(4-methylphenyl)acetyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68650974
3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68650751
3-[5-amino-6-[4-(dimethylamino)benzoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68651666
3-[5-amino-6-[(E)-(diaminomethylidenehydrazinylidene)methyl]pyrazin-2-yl]-N-benzylbenzamide
CID 87530745
3-[5-amino-6-(1,5-diphenyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-benzylbenzamide
CID 68650987
3-[5-amino-6-[1-(methyldiazenyl)ethyl]pyrazin-2-yl]-N-benzylbenzamide
CID 91486807
3-(aminomethyl)-6-[3-(benzamidomethyl)phenyl]pyrazine-2-carboxamide
CID 91597918
3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate
CID 90992558
3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68651918

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The IUPAC name of 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide (CID 140507460) is 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide.
What is the SMILES notation for 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The canonical SMILES for 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide is N/C(=N\Nc1ccccc1)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N.
What is the InChIKey of 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The InChIKey is WPURTTLTAXWANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c26-23-22(24(27)32-31-20-12-5-2-6-13-20)30-21(16-28-23)18-10-7-11-19(14-18)25(33)29-15-17-8-3-1-4-9-17/h1-14,16,31H,15H2,(H2,26,28)(H2,27,32)(H,29,33).
What are the key properties of 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide has a molecular weight of 437.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide is sourced from PubChem (CID 140507460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).