3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid

C14H15N7O3 — CID 25177373

IUPAC3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2N)cc1
InChIInChI=1S/C14H15N7O3/c15-10(16)7-3-1-6(2-4-7)5-19-13(22)8-11(17)21-9(14(23)24)12(18)20-8/h1-4H,5H2,(H3,15,16)(H2,17,21)(H2,18,20)(H,19,22)(H,23,24)
InChIKeyVCAFLOMLJNQIMZ-UHFFFAOYSA-N
MW329.32 g/mol
LogP-0.45
Rot. Bonds5

About 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid

3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 25177373) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID25177373
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2N)cc1
InChIInChI=1S/C14H15N7O3/c15-10(16)7-3-1-6(2-4-7)5-19-13(22)8-11(17)21-9(14(23)24)12(18)20-8/h1-4H,5H2,(H3,15,16)(H2,17,21)(H2,18,20)(H,19,22)(H,23,24)
InChIKeyVCAFLOMLJNQIMZ-UHFFFAOYSA-N
XLogP-0.45
TPSA194.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
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 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (CID 25177373) is 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is [H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2N)cc1.
What is the InChIKey of 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is VCAFLOMLJNQIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3/c15-10(16)7-3-1-6(2-4-7)5-19-13(22)8-11(17)21-9(14(23)24)12(18)20-8/h1-4H,5H2,(H3,15,16)(H2,17,21)(H2,18,20)(H,19,22)(H,23,24).
What are the key properties of 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of -0.45, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 25177373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).