3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride

C9H13Cl2N7O3 — CID 57396266

IUPAC3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCCC(=O)O)nc1N
InChIInChI=1S/C9H12ClN7O3.ClH/c10-5-7(14-2-1-3(18)19)16-6(11)4(15-5)8(20)17-9(12)13;/h1-2H2,(H,18,19)(H3,11,14,16)(H4,12,13,17,20);1H
InChIKeyBSWNGPWPLGDTNW-UHFFFAOYSA-N
MW338.16 g/mol
LogP-0.57
Rot. Bonds5

About 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride

3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride (PubChem CID 57396266) has the molecular formula C9H13Cl2N7O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride
PubChem CID57396266
Molecular FormulaC9H13Cl2N7O3
Molecular Weight338.16 g/mol
Exact Mass337.05
IUPAC Name3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCCC(=O)O)nc1N
InChIInChI=1S/C9H12ClN7O3.ClH/c10-5-7(14-2-1-3(18)19)16-6(11)4(15-5)8(20)17-9(12)13;/h1-2H2,(H,18,19)(H3,11,14,16)(H4,12,13,17,20);1H
InChIKeyBSWNGPWPLGDTNW-UHFFFAOYSA-N
XLogP-0.57
TPSA182.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(2H-tetrazol-5-yl)ethylamino]pyrazine-2-carboxamide;hydrochloride
CID 57392706
3-amino-6-chloro-N-(diaminomethylidene)-5-(2H-tetrazol-5-ylmethylamino)pyrazine-2-carboxamide
CID 57401403
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide
CID 57394421
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-methylphenyl)methylamino]pyrazine-2-carboxamide;ethane
CID 153371782
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25191031
3-amino-6-chloro-5-(ethylamino)pyrazine-2-carboxamide
CID 130008687
CID 58385780
CID 58385780
3,5-diamino-N-(diaminomethylidene)-6-fluoropyrazine-2-carboxamide;hydrochloride
CID 70616529
3-amino-N-(diaminomethylidene)-6-(furan-3-yl)-5-(3-phenylpropylamino)pyrazine-2-carboxamide
CID 45270415
3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide
CID 165417092
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propylamino)pyrazine-2-carboxamide
CID 173443251
3-amino-N-benzyl-6-chloro-5-(3-methylbutylamino)pyrazine-2-carboxamide
CID 87387992

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride (CID 57396266) is 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride is Cl.NC(N)=NC(=O)c1nc(Cl)c(NCCC(=O)O)nc1N.
What is the InChIKey of 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride?
The InChIKey is BSWNGPWPLGDTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7O3.ClH/c10-5-7(14-2-1-3(18)19)16-6(11)4(15-5)8(20)17-9(12)13;/h1-2H2,(H,18,19)(H3,11,14,16)(H4,12,13,17,20);1H.
What are the key properties of 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride?
3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride has a molecular weight of 338.16 g/mol, XLogP of -0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 57396266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).