3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline

C45H53N7O11P2S2 — CID 159269363

About 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline (PubChem CID 159269363) has the molecular formula C45H53N7O11P2S2 and a molecular weight of 994.04 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline.

Molecular Properties

• Compound Name: 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline
• PubChem CID: 159269363
• Molecular Formula: C45H53N7O11P2S2
• Molecular Weight: 994.04 g/mol
• Exact Mass: 993.27
• IUPAC Name: 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline
• SMILES: CCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCOP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
• InChI: InChI=1S/C23H26N3O5PS.C12H11N3O2.C10H16NO4PS/c1-4-31-32(3,28)15-33(29,30)19-11-7-17(8-12-19)13-21(27)22-23(24)25-14-20(26-22)18-9-5-16(2)6-10-18;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-15-16(2,12)8-17(13,14)10-6-4-9(11)5-7-10/h5-12,14H,4,13,15H2,1-3H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);4-7H,3,8,11H2,1-2H3
• InChIKey: KXMVICCSDQGAHT-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 304.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.04
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline?

The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline (CID 159269363) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline.

What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline?

The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline is CCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCOP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.

What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline?

The InChIKey is KXMVICCSDQGAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O5PS.C12H11N3O2.C10H16NO4PS/c1-4-31-32(3,28)15-33(29,30)19-11-7-17(8-12-19)13-21(27)22-23(24)25-14-20(26-22)18-9-5-16(2)6-10-18;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-15-16(2,12)8-17(13,14)10-6-4-9(11)5-7-10/h5-12,14H,4,13,15H2,1-3H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);4-7H,3,8,11H2,1-2H3.

What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline?

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline has a molecular weight of 994.04 g/mol, XLogP of 7.81, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline is sourced from PubChem (CID 159269363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).