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

C22H24N10O2 — CID 25177298

IUPAC3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)NCc3ccc(/C(N)=N/[H])cc3)nc2N)cc1
InChIInChI=1S/C22H24N10O2/c23-17(24)13-5-1-11(2-6-13)9-29-21(33)15-19(27)32-16(20(28)31-15)22(34)30-10-12-3-7-14(8-4-12)18(25)26/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,28,31)(H2,27,32)(H,29,33)(H,30,34)
InChIKeyZMDTURSWYNPUPG-UHFFFAOYSA-N
MW460.50 g/mol
LogP0.07
Rot. Bonds8

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

3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide (PubChem CID 25177298) has the molecular formula C22H24N10O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide.

Molecular Properties

Compound Name3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide
PubChem CID25177298
Molecular FormulaC22H24N10O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)NCc3ccc(/C(N)=N/[H])cc3)nc2N)cc1
InChIInChI=1S/C22H24N10O2/c23-17(24)13-5-1-11(2-6-13)9-29-21(33)15-19(27)32-16(20(28)31-15)22(34)30-10-12-3-7-14(8-4-12)18(25)26/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,28,31)(H2,27,32)(H,29,33)(H,30,34)
InChIKeyZMDTURSWYNPUPG-UHFFFAOYSA-N
XLogP0.07
TPSA235.76 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 50.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide?
The IUPAC name of 3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide (CID 25177298) is 3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide.
What is the SMILES notation for 3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide?
The canonical SMILES for 3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)NCc3ccc(/C(N)=N/[H])cc3)nc2N)cc1.
What is the InChIKey of 3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide?
The InChIKey is ZMDTURSWYNPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O2/c23-17(24)13-5-1-11(2-6-13)9-29-21(33)15-19(27)32-16(20(28)31-15)22(34)30-10-12-3-7-14(8-4-12)18(25)26/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,28,31)(H2,27,32)(H,29,33)(H,30,34).
What are the key properties of 3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide?
3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide has a molecular weight of 460.50 g/mol, XLogP of 0.07, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 25177298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).