3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide

C21H23N9O — CID 90946975

IUPAC3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide
SMILESCC(=NNC(N)=NN)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
InChIInChI=1S/C21H23N9O/c1-13(29-30-21(23)28-24)18-19(22)25-12-17(27-18)15-8-5-9-16(10-15)20(31)26-11-14-6-3-2-4-7-14/h2-10,12H,11,24H2,1H3,(H2,22,25)(H,26,31)(H3,23,28,30)
InChIKeyITVBRVPUTXCDPT-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.16
Rot. Bonds6

About 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide

3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide (PubChem CID 90946975) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide.

Molecular Properties

Compound Name3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide
PubChem CID90946975
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide
SMILESCC(=NNC(N)=NN)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
InChIInChI=1S/C21H23N9O/c1-13(29-30-21(23)28-24)18-19(22)25-12-17(27-18)15-8-5-9-16(10-15)20(31)26-11-14-6-3-2-4-7-14/h2-10,12H,11,24H2,1H3,(H2,22,25)(H,26,31)(H3,23,28,30)
InChIKeyITVBRVPUTXCDPT-UHFFFAOYSA-N
XLogP1.16
TPSA169.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The IUPAC name of 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide (CID 90946975) is 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide.
What is the SMILES notation for 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The canonical SMILES for 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide is CC(=NNC(N)=NN)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N.
What is the InChIKey of 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
The InChIKey is ITVBRVPUTXCDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c1-13(29-30-21(23)28-24)18-19(22)25-12-17(27-18)15-8-5-9-16(10-15)20(31)26-11-14-6-3-2-4-7-14/h2-10,12H,11,24H2,1H3,(H2,22,25)(H,26,31)(H3,23,28,30).
What are the key properties of 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide?
3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide has a molecular weight of 417.48 g/mol, XLogP of 1.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide is sourced from PubChem (CID 90946975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).