3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide

C12H20ClN7O — CID 11581093

IUPAC3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide
SMILESCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C12H20ClN7O/c1-2-3-4-5-6-17-12(16)20-11(21)7-9(14)19-10(15)8(13)18-7/h2-6H2,1H3,(H4,14,15,19)(H3,16,17,20,21)
InChIKeyACVAUATXKGKIKY-UHFFFAOYSA-N
MW313.79 g/mol
LogP0.92
Rot. Bonds6

About 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide (PubChem CID 11581093) has the molecular formula C12H20ClN7O and a molecular weight of 313.79 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide
PubChem CID11581093
Molecular FormulaC12H20ClN7O
Molecular Weight313.79 g/mol
Exact Mass313.14
IUPAC Name3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide
SMILESCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C12H20ClN7O/c1-2-3-4-5-6-17-12(16)20-11(21)7-9(14)19-10(15)8(13)18-7/h2-6H2,1H3,(H4,14,15,19)(H3,16,17,20,21)
InChIKeyACVAUATXKGKIKY-UHFFFAOYSA-N
XLogP0.92
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide (CID 11581093) is 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide is CCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide?
The InChIKey is ACVAUATXKGKIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN7O/c1-2-3-4-5-6-17-12(16)20-11(21)7-9(14)19-10(15)8(13)18-7/h2-6H2,1H3,(H4,14,15,19)(H3,16,17,20,21).
What are the key properties of 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide has a molecular weight of 313.79 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-(N'-hexylcarbamimidoyl)pyrazine-2-carboxamide is sourced from PubChem (CID 11581093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).