2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C24H28ClN7O2 — CID 11049137

IUPAC2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCN)c2=O)cc1
InChIInChI=1S/C24H28ClN7O2/c25-21-20(17-6-2-1-3-7-17)32(24(34)23(31-21)29-13-5-4-12-26)15-19(33)30-14-16-8-10-18(11-9-16)22(27)28/h1-3,6-11H,4-5,12-15,26H2,(H3,27,28)(H,29,31)(H,30,33)
InChIKeyACUBJIDFQDSSGJ-UHFFFAOYSA-N
MW481.99 g/mol
LogP2.31
Rot. Bonds11

About 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11049137) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID11049137
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Name2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCN)c2=O)cc1
InChIInChI=1S/C24H28ClN7O2/c25-21-20(17-6-2-1-3-7-17)32(24(34)23(31-21)29-13-5-4-12-26)15-19(33)30-14-16-8-10-18(11-9-16)22(27)28/h1-3,6-11H,4-5,12-15,26H2,(H3,27,28)(H,29,31)(H,30,33)
InChIKeyACUBJIDFQDSSGJ-UHFFFAOYSA-N
XLogP2.31
TPSA151.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11049137) is 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCN)c2=O)cc1.
What is the InChIKey of 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is ACUBJIDFQDSSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O2/c25-21-20(17-6-2-1-3-7-17)32(24(34)23(31-21)29-13-5-4-12-26)15-19(33)30-14-16-8-10-18(11-9-16)22(27)28/h1-3,6-11H,4-5,12-15,26H2,(H3,27,28)(H,29,31)(H,30,33).
What are the key properties of 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 481.99 g/mol, XLogP of 2.31, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminobutylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11049137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).