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

C24H29ClN8O2 — CID 10907190

IUPAC2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)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(NCCN(C)C)c2=O)cc1
InChIInChI=1S/C24H29ClN8O2/c1-32(2)11-10-29-23-24(35)33(20(21(25)31-23)17-4-3-5-18(26)12-17)14-19(34)30-13-15-6-8-16(9-7-15)22(27)28/h3-9,12H,10-11,13-14,26H2,1-2H3,(H3,27,28)(H,29,31)(H,30,34)
InChIKeyRMUXFCULWXQNFE-UHFFFAOYSA-N
MW497.00 g/mol
LogP1.72
Rot. Bonds10

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

2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10907190) has the molecular formula C24H29ClN8O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID10907190
Molecular FormulaC24H29ClN8O2
Molecular Weight497.00 g/mol
Exact Mass496.21
IUPAC Name2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)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(NCCN(C)C)c2=O)cc1
InChIInChI=1S/C24H29ClN8O2/c1-32(2)11-10-29-23-24(35)33(20(21(25)31-23)17-4-3-5-18(26)12-17)14-19(34)30-13-15-6-8-16(9-7-15)22(27)28/h3-9,12H,10-11,13-14,26H2,1-2H3,(H3,27,28)(H,29,31)(H,30,34)
InChIKeyRMUXFCULWXQNFE-UHFFFAOYSA-N
XLogP1.72
TPSA155.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10907190) is 2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)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(NCCN(C)C)c2=O)cc1.
What is the InChIKey of 2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is RMUXFCULWXQNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O2/c1-32(2)11-10-29-23-24(35)33(20(21(25)31-23)17-4-3-5-18(26)12-17)14-19(34)30-13-15-6-8-16(9-7-15)22(27)28/h3-9,12H,10-11,13-14,26H2,1-2H3,(H3,27,28)(H,29,31)(H,30,34).
What are the key properties of 2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 497.00 g/mol, XLogP of 1.72, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10907190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).