3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine)

C109H156BrF3N10O — CID 161123219

About 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine)

3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine) (PubChem CID 161123219) has the molecular formula C109H156BrF3N10O and a molecular weight of 1759.41 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine).

Molecular Properties

• Compound Name: 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine)
• PubChem CID: 161123219
• Molecular Formula: C109H156BrF3N10O
• Molecular Weight: 1759.41 g/mol
• Exact Mass: 1757.16
• IUPAC Name: 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine)
• SMILES: CC(C)(C)c1cccc(C2CC2)n1.COc1cccc(C(C)C)c1F.Cc1ccc(F)c(C(C)(C)C)n1.Cc1cccc(C(C)(C)C)c1F.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C(C)C)n1.Cc1cccc(C(C)C)n1.Cc1cncc(C(C)(C)C)c1.Cc1ncc(C(C)C)nc1Br
• InChI: InChI=1S/C12H17N.C11H15F.C10H14FN.C10H13FO.4C10H15N.2C9H13N.C8H11BrN2/c1-12(2,3)11-6-4-5-10(13-11)9-7-8-9;1-8-6-5-7-9(10(8)12)11(2,3)4;1-7-5-6-8(11)9(12-7)10(2,3)4;1-7(2)8-5-4-6-9(12-3)10(8)11;1-8-5-9(7-11-6-8)10(2,3)4;3*1-8-6-5-7-9(11-8)10(2,3)4;2*1-7(2)9-6-4-5-8(3)10-9;1-5(2)7-4-10-6(3)8(9)11-7/h4-6,9H,7-8H2,1-3H3;5-7H,1-4H3;5-6H,1-4H3;4-7H,1-3H3;4*5-7H,1-4H3;2*4-7H,1-3H3;4-5H,1-3H3
• InChIKey: ULFJSXFWUPMAFA-UHFFFAOYSA-N
• XLogP: 30.92
• TPSA: 138.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.41
LogP ≤ 5	30.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine)?

The IUPAC name of 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine) (CID 161123219) is 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine).

What is the SMILES notation for 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine)?

The canonical SMILES for 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine) is CC(C)(C)c1cccc(C2CC2)n1.COc1cccc(C(C)C)c1F.Cc1ccc(F)c(C(C)(C)C)n1.Cc1cccc(C(C)(C)C)c1F.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C(C)C)n1.Cc1cccc(C(C)C)n1.Cc1cncc(C(C)(C)C)c1.Cc1ncc(C(C)C)nc1Br.

What is the InChIKey of 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine)?

The InChIKey is ULFJSXFWUPMAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C11H15F.C10H14FN.C10H13FO.4C10H15N.2C9H13N.C8H11BrN2/c1-12(2,3)11-6-4-5-10(13-11)9-7-8-9;1-8-6-5-7-9(10(8)12)11(2,3)4;1-7-5-6-8(11)9(12-7)10(2,3)4;1-7(2)8-5-4-6-9(12-3)10(8)11;1-8-5-9(7-11-6-8)10(2,3)4;3*1-8-6-5-7-9(11-8)10(2,3)4;2*1-7(2)9-6-4-5-8(3)10-9;1-5(2)7-4-10-6(3)8(9)11-7/h4-6,9H,7-8H2,1-3H3;5-7H,1-4H3;5-6H,1-4H3;4-7H,1-3H3;4*5-7H,1-4H3;2*4-7H,1-3H3;4-5H,1-3H3.

What are the key properties of 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine)?

3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine) has a molecular weight of 1759.41 g/mol, XLogP of 30.92, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-methyl-5-propan-2-ylpyrazine;2-tert-butyl-6-cyclopropylpyridine;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-3-fluoro-6-methylpyridine;tris(2-tert-butyl-6-methylpyridine);3-tert-butyl-5-methylpyridine;2-fluoro-1-methoxy-3-propan-2-ylbenzene;bis(2-methyl-6-propan-2-ylpyridine) is sourced from PubChem (CID 161123219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).