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

C9H12ClN7O3 — CID 57396267

IUPAC3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCCC(=O)O)nc1N
InChIInChI=1S/C9H12ClN7O3/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)
InChIKeyDIBNYHUXZPZTGK-UHFFFAOYSA-N
MW301.69 g/mol
LogP-0.99
Rot. Bonds5

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

3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid (PubChem CID 57396267) has the molecular formula C9H12ClN7O3 and a molecular weight of 301.69 g/mol. Its IUPAC name is 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid
PubChem CID57396267
Molecular FormulaC9H12ClN7O3
Molecular Weight301.69 g/mol
Exact Mass301.07
IUPAC Name3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCCC(=O)O)nc1N
InChIInChI=1S/C9H12ClN7O3/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)
InChIKeyDIBNYHUXZPZTGK-UHFFFAOYSA-N
XLogP-0.99
TPSA182.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 5-0.99
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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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid (CID 57396267) is 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid is 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?
The InChIKey is DIBNYHUXZPZTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7O3/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).
What are the key properties of 3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid?
3-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]propanoic acid has a molecular weight of 301.69 g/mol, XLogP of -0.99, 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 is sourced from PubChem (CID 57396267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).