5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide

C15H17N7O2 — CID 59434856

IUPAC5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(C)=O)nc2N)cc1
InChIInChI=1S/C15H17N7O2/c1-7(23)10-13(18)22-11(14(19)21-10)15(24)20-6-8-2-4-9(5-3-8)12(16)17/h2-5H,6H2,1H3,(H3,16,17)(H2,18,22)(H2,19,21)(H,20,24)
InChIKeyTVWABAJWIAJJAE-UHFFFAOYSA-N
MW327.35 g/mol
LogP0.06
Rot. Bonds5

About 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide

5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 59434856) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide
PubChem CID59434856
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(C)=O)nc2N)cc1
InChIInChI=1S/C15H17N7O2/c1-7(23)10-13(18)22-11(14(19)21-10)15(24)20-6-8-2-4-9(5-3-8)12(16)17/h2-5H,6H2,1H3,(H3,16,17)(H2,18,22)(H2,19,21)(H,20,24)
InChIKeyTVWABAJWIAJJAE-UHFFFAOYSA-N
XLogP0.06
TPSA173.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide?
The IUPAC name of 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide (CID 59434856) is 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(C)=O)nc2N)cc1.
What is the InChIKey of 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide?
The InChIKey is TVWABAJWIAJJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-7(23)10-13(18)22-11(14(19)21-10)15(24)20-6-8-2-4-9(5-3-8)12(16)17/h2-5H,6H2,1H3,(H3,16,17)(H2,18,22)(H2,19,21)(H,20,24).
What are the key properties of 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide?
5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 327.35 g/mol, XLogP of 0.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59434856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).