2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane

C51H72BBrF2N6O6 — CID 160732810

IUPAC2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1.Cc1cccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)n1.Cc1cccc(Br)n1
InChIInChI=1S/C22H34BFN2O4.C22H28FN3O2.C6H6BrN.CH4/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)15-16-8-9-17(14-18(16)24)23-29-21(4,5)22(6,7)30-23;1-16-6-5-7-20(24-16)17-8-9-18(19(23)14-17)15-25-10-12-26(13-11-25)21(27)28-22(2,3)4;1-5-3-2-4-6(7)8-5;/h8-9,14H,10-13,15H2,1-7H3;5-9,14H,10-13,15H2,1-4H3;2-4H,1H3;1H4
InChIKeyRUOJAQWXCXIBNE-UHFFFAOYSA-N
MW993.88 g/mol
LogP10.22
Rot. Bonds6

About 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane

2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane (PubChem CID 160732810) has the molecular formula C51H72BBrF2N6O6 and a molecular weight of 993.88 g/mol. Its IUPAC name is 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane.

Molecular Properties

Compound Name2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane
PubChem CID160732810
Molecular FormulaC51H72BBrF2N6O6
Molecular Weight993.88 g/mol
Exact Mass992.48
IUPAC Name2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1.Cc1cccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)n1.Cc1cccc(Br)n1
InChIInChI=1S/C22H34BFN2O4.C22H28FN3O2.C6H6BrN.CH4/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)15-16-8-9-17(14-18(16)24)23-29-21(4,5)22(6,7)30-23;1-16-6-5-7-20(24-16)17-8-9-18(19(23)14-17)15-25-10-12-26(13-11-25)21(27)28-22(2,3)4;1-5-3-2-4-6(7)8-5;/h8-9,14H,10-13,15H2,1-7H3;5-9,14H,10-13,15H2,1-4H3;2-4H,1H3;1H4
InChIKeyRUOJAQWXCXIBNE-UHFFFAOYSA-N
XLogP10.22
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.88
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane with MolForge

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
CID 162233970
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
CID 157305859
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157612364
Tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157742798
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid
CID 158554007
Tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;(2-methylphenyl)boronic acid
CID 160094910
tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160655429
Tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine
CID 160655586
Tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane
CID 161003153
Tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid
CID 161056006
Tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid
CID 161707146

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane?
The IUPAC name of 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane (CID 160732810) is 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane.
What is the SMILES notation for 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane?
The canonical SMILES for 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1.Cc1cccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)n1.Cc1cccc(Br)n1.
What is the InChIKey of 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane?
The InChIKey is RUOJAQWXCXIBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BFN2O4.C22H28FN3O2.C6H6BrN.CH4/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)15-16-8-9-17(14-18(16)24)23-29-21(4,5)22(6,7)30-23;1-16-6-5-7-20(24-16)17-8-9-18(19(23)14-17)15-25-10-12-26(13-11-25)21(27)28-22(2,3)4;1-5-3-2-4-6(7)8-5;/h8-9,14H,10-13,15H2,1-7H3;5-9,14H,10-13,15H2,1-4H3;2-4H,1H3;1H4.
What are the key properties of 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane?
2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane has a molecular weight of 993.88 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 160732810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).