3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide

C8H13ClN6O — CID 158277317

IUPAC3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide
SMILESCC/N=C(\N)c1nc(Cl)c(NCO)nc1N
InChIInChI=1S/C8H13ClN6O/c1-2-12-6(10)4-7(11)15-8(13-3-16)5(9)14-4/h16H,2-3H2,1H3,(H2,10,12)(H3,11,13,15)
InChIKeyKKOMMRLRBNKJSM-UHFFFAOYSA-N
MW244.69 g/mol
LogP-0.20
Rot. Bonds4

About 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide

3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide (PubChem CID 158277317) has the molecular formula C8H13ClN6O and a molecular weight of 244.69 g/mol. Its IUPAC name is 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide.

Molecular Properties

Compound Name3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide
PubChem CID158277317
Molecular FormulaC8H13ClN6O
Molecular Weight244.69 g/mol
Exact Mass244.08
IUPAC Name3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide
SMILESCC/N=C(\N)c1nc(Cl)c(NCO)nc1N
InChIInChI=1S/C8H13ClN6O/c1-2-12-6(10)4-7(11)15-8(13-3-16)5(9)14-4/h16H,2-3H2,1H3,(H2,10,12)(H3,11,13,15)
InChIKeyKKOMMRLRBNKJSM-UHFFFAOYSA-N
XLogP-0.20
TPSA122.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide?
The IUPAC name of 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide (CID 158277317) is 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide.
What is the SMILES notation for 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide?
The canonical SMILES for 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide is CC/N=C(\N)c1nc(Cl)c(NCO)nc1N.
What is the InChIKey of 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide?
The InChIKey is KKOMMRLRBNKJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN6O/c1-2-12-6(10)4-7(11)15-8(13-3-16)5(9)14-4/h16H,2-3H2,1H3,(H2,10,12)(H3,11,13,15).
What are the key properties of 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide?
3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide has a molecular weight of 244.69 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide is sourced from PubChem (CID 158277317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).