2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

C78H78BrN13O13S2 — CID 161049028

About 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 161049028) has the molecular formula C78H78BrN13O13S2 and a molecular weight of 1549.60 g/mol. Its IUPAC name is 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
• PubChem CID: 161049028
• Molecular Formula: C78H78BrN13O13S2
• Molecular Weight: 1549.60 g/mol
• Exact Mass: 1547.45
• IUPAC Name: 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
• SMILES: CC(=O)c1c(C)cc(O)cc1C.COc1cnc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)cn1.COc1cnc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1.COc1cnc(Oc2cc(C)c(C(=O)CBr)c(C)c2)cn1.COc1cnc(Oc2cc(C)c(C(C)=O)c(C)c2)cn1
• InChI: InChI=1S/C22H19N5O3S.C16H16N4O2S.C15H15BrN2O3.C15H16N2O3.C10H12O2/c1-13-8-16(30-19-11-24-18(29-3)10-25-19)9-14(2)20(13)17-12-31-22(26-17)27-21(28)15-4-6-23-7-5-15;1-9-4-11(22-14-7-18-13(21-3)6-19-14)5-10(2)15(9)12-8-23-16(17)20-12;1-9-4-11(5-10(2)15(9)12(19)6-16)21-14-8-17-13(20-3)7-18-14;1-9-5-12(6-10(2)15(9)11(3)18)20-14-8-16-13(19-4)7-17-14;1-6-4-9(12)5-7(2)10(6)8(3)11/h4-12H,1-3H3,(H,26,27,28);4-8H,1-3H3,(H2,17,20);4-5,7-8H,6H2,1-3H3;5-8H,1-4H3;4-5,12H,1-3H3
• InChIKey: UBWQAHFRONDGSX-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 342.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.60
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 161049028) is 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is CC(=O)c1c(C)cc(O)cc1C.COc1cnc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)cn1.COc1cnc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1.COc1cnc(Oc2cc(C)c(C(=O)CBr)c(C)c2)cn1.COc1cnc(Oc2cc(C)c(C(C)=O)c(C)c2)cn1.

What is the InChIKey of 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?

The InChIKey is UBWQAHFRONDGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S.C16H16N4O2S.C15H15BrN2O3.C15H16N2O3.C10H12O2/c1-13-8-16(30-19-11-24-18(29-3)10-25-19)9-14(2)20(13)17-12-31-22(26-17)27-21(28)15-4-6-23-7-5-15;1-9-4-11(22-14-7-18-13(21-3)6-19-14)5-10(2)15(9)12-8-23-16(17)20-12;1-9-4-11(5-10(2)15(9)12(19)6-16)21-14-8-17-13(20-3)7-18-14;1-9-5-12(6-10(2)15(9)11(3)18)20-14-8-16-13(19-4)7-17-14;1-6-4-9(12)5-7(2)10(6)8(3)11/h4-12H,1-3H3,(H,26,27,28);4-8H,1-3H3,(H2,17,20);4-5,7-8H,6H2,1-3H3;5-8H,1-4H3;4-5,12H,1-3H3.

What are the key properties of 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?

2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 1549.60 g/mol, XLogP of 17.05, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;1-(4-hydroxy-2,6-dimethylphenyl)ethanone;1-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]ethanone;4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-amine;N-[4-[4-(5-methoxypyrazin-2-yl)oxy-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 161049028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).