3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline

C41H43Cl2N7O13P2S2 — CID 157187430

About 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline

3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline (PubChem CID 157187430) has the molecular formula C41H43Cl2N7O13P2S2 and a molecular weight of 1038.82 g/mol. Its IUPAC name is 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline.

Molecular Properties

• Compound Name: 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
• PubChem CID: 157187430
• Molecular Formula: C41H43Cl2N7O13P2S2
• Molecular Weight: 1038.82 g/mol
• Exact Mass: 1037.12
• IUPAC Name: 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
• SMILES: COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)O
• InChI: InChI=1S/C21H21ClN3O6PS.C11H8ClN3O2.C9H14NO5PS/c1-30-32(27,31-2)13-33(28,29)17-9-3-14(4-10-17)11-19(26)20-21(23)24-12-18(25-20)15-5-7-16(22)8-6-15;12-7-3-1-6(2-4-7)8-5-14-10(13)9(15-8)11(16)17;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-10,12H,11,13H2,1-2H3,(H2,23,24);1-5H,(H2,13,14)(H,16,17);3-6H,7,10H2,1-2H3
• InChIKey: APHBFXZLSFENPX-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 323.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.82
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?

The IUPAC name of 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline (CID 157187430) is 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline.

What is the SMILES notation for 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?

The canonical SMILES for 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)O.

What is the InChIKey of 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?

The InChIKey is APHBFXZLSFENPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN3O6PS.C11H8ClN3O2.C9H14NO5PS/c1-30-32(27,31-2)13-33(28,29)17-9-3-14(4-10-17)11-19(26)20-21(23)24-12-18(25-20)15-5-7-16(22)8-6-15;12-7-3-1-6(2-4-7)8-5-14-10(13)9(15-8)11(16)17;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-10,12H,11,13H2,1-2H3,(H2,23,24);1-5H,(H2,13,14)(H,16,17);3-6H,7,10H2,1-2H3.

What are the key properties of 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?

3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline has a molecular weight of 1038.82 g/mol, XLogP of 7.59, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline is sourced from PubChem (CID 157187430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).