5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate

C80H106B2Br6N12O12 — CID 159568920

About 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate

5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate (PubChem CID 159568920) has the molecular formula C80H106B2Br6N12O12 and a molecular weight of 1928.85 g/mol. Its IUPAC name is 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate
• PubChem CID: 159568920
• Molecular Formula: C80H106B2Br6N12O12
• Molecular Weight: 1928.85 g/mol
• Exact Mass: 1922.33
• IUPAC Name: 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate
• SMILES: CCN(Cc1cncc(-c2cc(C(=O)OC)ccn2)c1C)B(C)O.CCN(Cc1cncc(B2OC(C)(C)C(C)(C)O2)c1C)C(=O)OC(C)(C)C.CCN(Cc1cncc(Br)c1C)C(=O)OC(C)(C)C.CCNCc1cncc(Br)c1C.COC(=O)c1ccnc(Br)c1.Cc1c(Br)cncc1Br.Cc1c(Br)cncc1C=O
• InChI: InChI=1S/C20H33BN2O4.C17H22BN3O3.C14H21BrN2O2.C9H13BrN2.C7H6BrNO2.C7H6BrNO.C6H5Br2N/c1-10-23(17(24)25-18(3,4)5)13-15-11-22-12-16(14(15)2)21-26-19(6,7)20(8,9)27-21;1-5-21(18(3)23)11-14-9-19-10-15(12(14)2)16-8-13(6-7-20-16)17(22)24-4;1-6-17(13(18)19-14(3,4)5)9-11-7-16-8-12(15)10(11)2;1-3-11-4-8-5-12-6-9(10)7(8)2;1-11-7(10)5-2-3-9-6(8)4-5;1-5-6(4-10)2-9-3-7(5)8;1-4-5(7)2-9-3-6(4)8/h11-12H,10,13H2,1-9H3;6-10,23H,5,11H2,1-4H3;7-8H,6,9H2,1-5H3;5-6,11H,3-4H2,1-2H3;2-4H,1H3;2-4H,1H3;2-3H,1H3
• InChIKey: MHOHUTUEYQXFLU-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 285.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.85
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate?

The IUPAC name of 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate (CID 159568920) is 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate.

What is the SMILES notation for 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate?

The canonical SMILES for 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate is CCN(Cc1cncc(-c2cc(C(=O)OC)ccn2)c1C)B(C)O.CCN(Cc1cncc(B2OC(C)(C)C(C)(C)O2)c1C)C(=O)OC(C)(C)C.CCN(Cc1cncc(Br)c1C)C(=O)OC(C)(C)C.CCNCc1cncc(Br)c1C.COC(=O)c1ccnc(Br)c1.Cc1c(Br)cncc1Br.Cc1c(Br)cncc1C=O.

What is the InChIKey of 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate?

The InChIKey is MHOHUTUEYQXFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2O4.C17H22BN3O3.C14H21BrN2O2.C9H13BrN2.C7H6BrNO2.C7H6BrNO.C6H5Br2N/c1-10-23(17(24)25-18(3,4)5)13-15-11-22-12-16(14(15)2)21-26-19(6,7)20(8,9)27-21;1-5-21(18(3)23)11-14-9-19-10-15(12(14)2)16-8-13(6-7-20-16)17(22)24-4;1-6-17(13(18)19-14(3,4)5)9-11-7-16-8-12(15)10(11)2;1-3-11-4-8-5-12-6-9(10)7(8)2;1-11-7(10)5-2-3-9-6(8)4-5;1-5-6(4-10)2-9-3-7(5)8;1-4-5(7)2-9-3-6(4)8/h11-12H,10,13H2,1-9H3;6-10,23H,5,11H2,1-4H3;7-8H,6,9H2,1-5H3;5-6,11H,3-4H2,1-2H3;2-4H,1H3;2-4H,1H3;2-3H,1H3.

What are the key properties of 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate?

5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate has a molecular weight of 1928.85 g/mol, XLogP of 18.30, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-methylpyridine-3-carbaldehyde;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate;3,5-dibromo-4-methylpyridine;N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate is sourced from PubChem (CID 159568920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).