4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate

C59H54N12O10 — CID 159990996

About 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate

4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate (PubChem CID 159990996) has the molecular formula C59H54N12O10 and a molecular weight of 1091.15 g/mol. Its IUPAC name is 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate
• PubChem CID: 159990996
• Molecular Formula: C59H54N12O10
• Molecular Weight: 1091.15 g/mol
• Exact Mass: 1090.41
• IUPAC Name: 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
• InChI: InChI=1S/C20H18N4O3.C19H16N4O3.C12H11N3O2.C8H9NO2/c1-12-3-5-13(6-4-12)16-11-22-18(21)17(24-16)19(25)23-15-9-7-14(8-10-15)20(26)27-2;1-11-2-4-12(5-3-11)15-10-21-17(20)16(23-15)18(24)22-14-8-6-13(7-9-14)19(25)26;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11-8(10)6-2-4-7(9)5-3-6/h3-11H,1-2H3,(H2,21,22)(H,23,25);2-10H,1H3,(H2,20,21)(H,22,24)(H,25,26);2-6H,1H3,(H2,13,14)(H,16,17);2-5H,9H2,1H3
• InChIKey: OGYDDLVUCFIRIR-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 366.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.15
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate?

The IUPAC name of 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate (CID 159990996) is 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate.

What is the SMILES notation for 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate?

The canonical SMILES for 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.

What is the InChIKey of 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate?

The InChIKey is OGYDDLVUCFIRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3.C19H16N4O3.C12H11N3O2.C8H9NO2/c1-12-3-5-13(6-4-12)16-11-22-18(21)17(24-16)19(25)23-15-9-7-14(8-10-15)20(26)27-2;1-11-2-4-12(5-3-11)15-10-21-17(20)16(23-15)18(24)22-14-8-6-13(7-9-14)19(25)26;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11-8(10)6-2-4-7(9)5-3-6/h3-11H,1-2H3,(H2,21,22)(H,23,25);2-10H,1H3,(H2,20,21)(H,22,24)(H,25,26);2-6H,1H3,(H2,13,14)(H,16,17);2-5H,9H2,1H3.

What are the key properties of 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate?

4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate has a molecular weight of 1091.15 g/mol, XLogP of 8.85, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoic acid;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-aminobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 159990996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).