3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate

C46H48F2N8O7 — CID 158691278

About 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate (PubChem CID 158691278) has the molecular formula C46H48F2N8O7 and a molecular weight of 862.94 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate.

Molecular Properties

• Compound Name: 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
• PubChem CID: 158691278
• Molecular Formula: C46H48F2N8O7
• Molecular Weight: 862.94 g/mol
• Exact Mass: 862.36
• IUPAC Name: 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(N)cc1F.Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(=O)OC(C)(C)C)c(F)c3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
• InChI: InChI=1S/C23H23FN4O3.C12H11N3O2.C11H14FNO2/c1-13-5-7-14(8-6-13)18-12-26-20(25)19(28-18)21(29)27-15-9-10-16(17(24)11-15)22(30)31-23(2,3)4;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11(2,3)15-10(14)8-5-4-7(13)6-9(8)12/h5-12H,1-4H3,(H2,25,26)(H,27,29);2-6H,1H3,(H2,13,14)(H,16,17);4-6H,13H2,1-3H3
• InChIKey: IGJMRKVHQCLQHX-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 248.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.94
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?

The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate (CID 158691278) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate.

What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?

The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(N)cc1F.Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(=O)OC(C)(C)C)c(F)c3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.

What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?

The InChIKey is IGJMRKVHQCLQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3.C12H11N3O2.C11H14FNO2/c1-13-5-7-14(8-6-13)18-12-26-20(25)19(28-18)21(29)27-15-9-10-16(17(24)11-15)22(30)31-23(2,3)4;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11(2,3)15-10(14)8-5-4-7(13)6-9(8)12/h5-12H,1-4H3,(H2,25,26)(H,27,29);2-6H,1H3,(H2,13,14)(H,16,17);4-6H,13H2,1-3H3.

What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate has a molecular weight of 862.94 g/mol, XLogP of 8.48, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;tert-butyl 4-amino-2-fluorobenzoate;tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 158691278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).