3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

C15H20Cl2N8O — CID 57397996

IUPAC3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCCNCc2ccccc2)nc1N
InChIInChI=1S/C15H19ClN8O.ClH/c16-11-13(21-7-6-20-8-9-4-2-1-3-5-9)23-12(17)10(22-11)14(25)24-15(18)19;/h1-5,20H,6-8H2,(H3,17,21,23)(H4,18,19,24,25);1H
InChIKeyXEPZHHALGNRHEA-UHFFFAOYSA-N
MW399.29 g/mol
LogP0.75
Rot. Bonds7

About 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (PubChem CID 57397996) has the molecular formula C15H20Cl2N8O and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
PubChem CID57397996
Molecular FormulaC15H20Cl2N8O
Molecular Weight399.29 g/mol
Exact Mass398.11
IUPAC Name3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCCNCc2ccccc2)nc1N
InChIInChI=1S/C15H19ClN8O.ClH/c16-11-13(21-7-6-20-8-9-4-2-1-3-5-9)23-12(17)10(22-11)14(25)24-15(18)19;/h1-5,20H,6-8H2,(H3,17,21,23)(H4,18,19,24,25);1H
InChIKeyXEPZHHALGNRHEA-UHFFFAOYSA-N
XLogP0.75
TPSA157.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (CID 57397996) is 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1nc(Cl)c(NCCNCc2ccccc2)nc1N.
What is the InChIKey of 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The InChIKey is XEPZHHALGNRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN8O.ClH/c16-11-13(21-7-6-20-8-9-4-2-1-3-5-9)23-12(17)10(22-11)14(25)24-15(18)19;/h1-5,20H,6-8H2,(H3,17,21,23)(H4,18,19,24,25);1H.
What are the key properties of 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride has a molecular weight of 399.29 g/mol, XLogP of 0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(benzylamino)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 57397996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).