2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid

C22H22N6O3 — CID 68801356

IUPAC2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccccc3)c2)nc1CC=NNCC(=O)O
InChIInChI=1S/C22H22N6O3/c23-21-18(9-10-26-27-14-20(29)30)28-19(13-24-21)16-7-4-8-17(11-16)22(31)25-12-15-5-2-1-3-6-15/h1-8,10-11,13,27H,9,12,14H2,(H2,23,24)(H,25,31)(H,29,30)
InChIKeyHKYIJWVQFLHRKN-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.86
Rot. Bonds9

About 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid

2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid (PubChem CID 68801356) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid
PubChem CID68801356
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccccc3)c2)nc1CC=NNCC(=O)O
InChIInChI=1S/C22H22N6O3/c23-21-18(9-10-26-27-14-20(29)30)28-19(13-24-21)16-7-4-8-17(11-16)22(31)25-12-15-5-2-1-3-6-15/h1-8,10-11,13,27H,9,12,14H2,(H2,23,24)(H,25,31)(H,29,30)
InChIKeyHKYIJWVQFLHRKN-UHFFFAOYSA-N
XLogP1.86
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(1,5-diphenyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-benzylbenzamide
CID 68650987
3-[5-amino-6-[(E)-(diaminomethylidenehydrazinylidene)methyl]pyrazin-2-yl]-N-benzylbenzamide
CID 87530745
3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 140507460
3-[5-amino-6-[1-(methyldiazenyl)ethyl]pyrazin-2-yl]-N-benzylbenzamide
CID 91486807
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-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 90946975
3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68651918
3-[5-amino-6-[4-(dimethylamino)benzoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68651666
3-[5-amino-6-[2-(4-methylphenyl)acetyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68650974
3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 87530678
3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650566

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid?
The IUPAC name of 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid (CID 68801356) is 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid is Nc1ncc(-c2cccc(C(=O)NCc3ccccc3)c2)nc1CC=NNCC(=O)O.
What is the InChIKey of 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid?
The InChIKey is HKYIJWVQFLHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-21-18(9-10-26-27-14-20(29)30)28-19(13-24-21)16-7-4-8-17(11-16)22(31)25-12-15-5-2-1-3-6-15/h1-8,10-11,13,27H,9,12,14H2,(H2,23,24)(H,25,31)(H,29,30).
What are the key properties of 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid?
2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid has a molecular weight of 418.46 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid is sourced from PubChem (CID 68801356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).