3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid

C22H22N8O4 — CID 25177299

IUPAC3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid
SMILES[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(NCc3ccc(/C(N)=N/[H])cc3)nc2C(=O)O)cc1
InChIInChI=1S/C22H22N8O4/c23-17(24)13-5-1-11(2-6-13)9-27-19-15(21(31)32)30-20(16(29-19)22(33)34)28-10-12-3-7-14(8-4-12)18(25)26/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyYUMWKSMKPYJMFA-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.67
Rot. Bonds10

About 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid

3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid (PubChem CID 25177299) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid
PubChem CID25177299
Molecular FormulaC22H22N8O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid
SMILES[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(NCc3ccc(/C(N)=N/[H])cc3)nc2C(=O)O)cc1
InChIInChI=1S/C22H22N8O4/c23-17(24)13-5-1-11(2-6-13)9-27-19-15(21(31)32)30-20(16(29-19)22(33)34)28-10-12-3-7-14(8-4-12)18(25)26/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyYUMWKSMKPYJMFA-UHFFFAOYSA-N
XLogP1.67
TPSA224.18 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 51.67
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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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
4-[(2-carbamimidoylanilino)methyl]benzoic acid
CID 82253624
4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride
CID 82253623
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
hydrazine;4-[(4-phenoxyphenyl)methylamino]benzenecarboximidamide
CID 142938635
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid?
The IUPAC name of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid (CID 25177299) is 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid.
What is the SMILES notation for 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid?
The canonical SMILES for 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid is [H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(NCc3ccc(/C(N)=N/[H])cc3)nc2C(=O)O)cc1.
What is the InChIKey of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid?
The InChIKey is YUMWKSMKPYJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O4/c23-17(24)13-5-1-11(2-6-13)9-27-19-15(21(31)32)30-20(16(29-19)22(33)34)28-10-12-3-7-14(8-4-12)18(25)26/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid?
3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid has a molecular weight of 462.47 g/mol, XLogP of 1.67, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid is sourced from PubChem (CID 25177299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).