3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide

C13H14N6O — CID 68650453

IUPAC3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(-c2cnc(N)c(C(=O)NC)n2)c1
InChIInChI=1S/C13H14N6O/c1-17-13(20)10-12(16)18-6-9(19-10)7-3-2-4-8(5-7)11(14)15/h2-6H,1H3,(H3,14,15)(H2,16,18)(H,17,20)
InChIKeyXMZMAPIFNAHDPH-UHFFFAOYSA-N
MW270.30 g/mol
LogP0.37
Rot. Bonds3

About 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide

3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide (PubChem CID 68650453) has the molecular formula C13H14N6O and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide
PubChem CID68650453
Molecular FormulaC13H14N6O
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Name3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(-c2cnc(N)c(C(=O)NC)n2)c1
InChIInChI=1S/C13H14N6O/c1-17-13(20)10-12(16)18-6-9(19-10)7-3-2-4-8(5-7)11(14)15/h2-6H,1H3,(H3,14,15)(H2,16,18)(H,17,20)
InChIKeyXMZMAPIFNAHDPH-UHFFFAOYSA-N
XLogP0.37
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide (CID 68650453) is 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide is [H]/N=C(\N)c1cccc(-c2cnc(N)c(C(=O)NC)n2)c1.
What is the InChIKey of 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide?
The InChIKey is XMZMAPIFNAHDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O/c1-17-13(20)10-12(16)18-6-9(19-10)7-3-2-4-8(5-7)11(14)15/h2-6H,1H3,(H3,14,15)(H2,16,18)(H,17,20).
What are the key properties of 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide?
3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide has a molecular weight of 270.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 68650453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).