3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid

C8H16ClN7O7S2 — CID 175022867

IUPAC3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C6H8ClN7O.2CH4O3S/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;2*1-5(2,3)4/h(H4,8,9,13)(H4,10,11,14,15);2*1H3,(H,2,3,4)
InChIKeyLQSHYZCWTODTIK-UHFFFAOYSA-N
MW421.85 g/mol
LogP-2.28
Rot. Bonds1

About 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid

3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid (PubChem CID 175022867) has the molecular formula C8H16ClN7O7S2 and a molecular weight of 421.85 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid
PubChem CID175022867
Molecular FormulaC8H16ClN7O7S2
Molecular Weight421.85 g/mol
Exact Mass421.02
IUPAC Name3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C6H8ClN7O.2CH4O3S/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;2*1-5(2,3)4/h(H4,8,9,13)(H4,10,11,14,15);2*1H3,(H,2,3,4)
InChIKeyLQSHYZCWTODTIK-UHFFFAOYSA-N
XLogP-2.28
TPSA268.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25191031
N-[[(2-acetamidoacetyl)amino]-aminomethylidene]-3,5-diamino-6-chloropyrazine-2-carboxamide
CID 58089184
3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343
3,5-diamino-N-(diaminomethylidene)-6-fluoropyrazine-2-carboxamide;hydrochloride
CID 70616529
3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride
CID 57396266
5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 11472419
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-methylphenyl)methylamino]pyrazine-2-carboxamide;ethane
CID 153371782
3-amino-6-chloro-N-(diaminomethylidene)-5-(2H-tetrazol-5-ylmethylamino)pyrazine-2-carboxamide
CID 57401403
3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide
CID 14406036
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide
CID 57394421
3,5-diamino-N-[amino-(1H-imidazole-2-carbonylamino)methylidene]-6-chloropyrazine-2-carboxamide
CID 88807331
3,5-diamino-6-chloro-N-[(E)-hydrazinylidenemethyl]pyrazine-2-carboxamide;hydrochloride
CID 135568542

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid?
The IUPAC name of 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid (CID 175022867) is 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.NC(N)=NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid?
The InChIKey is LQSHYZCWTODTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN7O.2CH4O3S/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;2*1-5(2,3)4/h(H4,8,9,13)(H4,10,11,14,15);2*1H3,(H,2,3,4).
What are the key properties of 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid?
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid has a molecular weight of 421.85 g/mol, XLogP of -2.28, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 175022867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).