2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C22H24ClN7O2 — CID 11826539

IUPAC2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCC)c2=O)cc1
InChIInChI=1S/C22H24ClN7O2/c1-2-27-21-22(32)30(18(19(23)29-21)15-4-3-5-16(24)10-15)12-17(31)28-11-13-6-8-14(9-7-13)20(25)26/h3-10H,2,11-12,24H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
InChIKeyMLDYDFWLYIKPSP-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.18
Rot. Bonds8

About 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11826539) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID11826539
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCC)c2=O)cc1
InChIInChI=1S/C22H24ClN7O2/c1-2-27-21-22(32)30(18(19(23)29-21)15-4-3-5-16(24)10-15)12-17(31)28-11-13-6-8-14(9-7-13)20(25)26/h3-10H,2,11-12,24H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
InChIKeyMLDYDFWLYIKPSP-UHFFFAOYSA-N
XLogP2.18
TPSA151.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11826539) is 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCC)c2=O)cc1.
What is the InChIKey of 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is MLDYDFWLYIKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-2-27-21-22(32)30(18(19(23)29-21)15-4-3-5-16(24)10-15)12-17(31)28-11-13-6-8-14(9-7-13)20(25)26/h3-10H,2,11-12,24H2,1H3,(H3,25,26)(H,27,29)(H,28,31).
What are the key properties of 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 453.93 g/mol, XLogP of 2.18, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-3-chloro-5-(ethylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11826539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).