3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid

C15H22ClN7O7S2 — CID 45489143

IUPAC3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C13H14ClN7O.2CH4O3S/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7;2*1-5(2,3)4/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22);2*1H3,(H,2,3,4)
InChIKeyIZUJLZDQOBGTNS-UHFFFAOYSA-N
MW511.97 g/mol
LogP-0.45
Rot. Bonds3

About 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid

3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid (PubChem CID 45489143) has the molecular formula C15H22ClN7O7S2 and a molecular weight of 511.97 g/mol. Its IUPAC name is 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid
PubChem CID45489143
Molecular FormulaC15H22ClN7O7S2
Molecular Weight511.97 g/mol
Exact Mass511.07
IUPAC Name3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C13H14ClN7O.2CH4O3S/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7;2*1-5(2,3)4/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22);2*1H3,(H,2,3,4)
InChIKeyIZUJLZDQOBGTNS-UHFFFAOYSA-N
XLogP-0.45
TPSA254.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid?
The IUPAC name of 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid (CID 45489143) is 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid?
The InChIKey is IZUJLZDQOBGTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7O.2CH4O3S/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7;2*1-5(2,3)4/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22);2*1H3,(H,2,3,4).
What are the key properties of 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid?
3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid has a molecular weight of 511.97 g/mol, XLogP of -0.45, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 45489143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).