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

C8H11Cl2N7O3 — CID 57392795

IUPAC2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCC(=O)O)nc1N
InChIInChI=1S/C8H10ClN7O3.ClH/c9-4-6(13-1-2(17)18)15-5(10)3(14-4)7(19)16-8(11)12;/h1H2,(H,17,18)(H3,10,13,15)(H4,11,12,16,19);1H
InChIKeyDAXTZYIVXWPBGS-UHFFFAOYSA-N
MW324.13 g/mol
LogP-0.96
Rot. Bonds4

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

2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride (PubChem CID 57392795) has the molecular formula C8H11Cl2N7O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride
PubChem CID57392795
Molecular FormulaC8H11Cl2N7O3
Molecular Weight324.13 g/mol
Exact Mass323.03
IUPAC Name2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCC(=O)O)nc1N
InChIInChI=1S/C8H10ClN7O3.ClH/c9-4-6(13-1-2(17)18)15-5(10)3(14-4)7(19)16-8(11)12;/h1H2,(H,17,18)(H3,10,13,15)(H4,11,12,16,19);1H
InChIKeyDAXTZYIVXWPBGS-UHFFFAOYSA-N
XLogP-0.96
TPSA182.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 5-0.96
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 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride (CID 57392795) is 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride is Cl.NC(N)=NC(=O)c1nc(Cl)c(NCC(=O)O)nc1N.
What is the InChIKey of 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride?
The InChIKey is DAXTZYIVXWPBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN7O3.ClH/c9-4-6(13-1-2(17)18)15-5(10)3(14-4)7(19)16-8(11)12;/h1H2,(H,17,18)(H3,10,13,15)(H4,11,12,16,19);1H.
What are the key properties of 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride?
2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride has a molecular weight of 324.13 g/mol, XLogP of -0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 57392795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).