N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C44H48BBrN12O10S2 — CID 157465039

About N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 157465039) has the molecular formula C44H48BBrN12O10S2 and a molecular weight of 1059.79 g/mol. Its IUPAC name is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

• Compound Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• PubChem CID: 157465039
• Molecular Formula: C44H48BBrN12O10S2
• Molecular Weight: 1059.79 g/mol
• Exact Mass: 1058.23
• IUPAC Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• SMILES: CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cnc(C)nc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C19H18N6O4S.C14H13BrN4O4S.C11H17BN2O2/c1-11-21-8-14(9-22-11)16-10-23-19(20)18(24-16)17(27)7-13-3-5-15(6-4-13)30(28,29)25-12(2)26;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12/h3-6,8-10H,7H2,1-2H3,(H2,20,23)(H,25,26);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);6-7H,1-5H3
• InChIKey: BUJHQTBTMGGAHV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 334.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.79
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 157465039) is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

What is the SMILES notation for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The canonical SMILES for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cnc(C)nc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The InChIKey is BUJHQTBTMGGAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S.C14H13BrN4O4S.C11H17BN2O2/c1-11-21-8-14(9-22-11)16-10-23-19(20)18(24-16)17(27)7-13-3-5-15(6-4-13)30(28,29)25-12(2)26;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12/h3-6,8-10H,7H2,1-2H3,(H2,20,23)(H,25,26);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);6-7H,1-5H3.

What are the key properties of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 1059.79 g/mol, XLogP of 3.23, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(2-methylpyrimidin-5-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 157465039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).