3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

C13H16ClN7O — CID 57394425

IUPAC3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ncc(NCc2ccccc2)nc1N
InChIInChI=1S/C13H15N7O.ClH/c14-11-10(12(21)20-13(15)16)18-7-9(19-11)17-6-8-4-2-1-3-5-8;/h1-5,7H,6H2,(H3,14,17,19)(H4,15,16,20,21);1H
InChIKeyGSPWKFIJYAMABK-UHFFFAOYSA-N
MW321.77 g/mol
LogP0.51
Rot. Bonds4

About 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (PubChem CID 57394425) has the molecular formula C13H16ClN7O and a molecular weight of 321.77 g/mol. Its IUPAC name is 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
PubChem CID57394425
Molecular FormulaC13H16ClN7O
Molecular Weight321.77 g/mol
Exact Mass321.11
IUPAC Name3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ncc(NCc2ccccc2)nc1N
InChIInChI=1S/C13H15N7O.ClH/c14-11-10(12(21)20-13(15)16)18-7-9(19-11)17-6-8-4-2-1-3-5-8;/h1-5,7H,6H2,(H3,14,17,19)(H4,15,16,20,21);1H
InChIKeyGSPWKFIJYAMABK-UHFFFAOYSA-N
XLogP0.51
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (CID 57394425) is 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1ncc(NCc2ccccc2)nc1N.
What is the InChIKey of 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The InChIKey is GSPWKFIJYAMABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O.ClH/c14-11-10(12(21)20-13(15)16)18-7-9(19-11)17-6-8-4-2-1-3-5-8;/h1-5,7H,6H2,(H3,14,17,19)(H4,15,16,20,21);1H.
What are the key properties of 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride has a molecular weight of 321.77 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(benzylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 57394425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).