3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate

C133H182BBr6N23O27 — CID 159982664

IUPAC3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate
SMILESCC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(c1nc(N)ccc1C1CCOC1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1Br)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1C1CCOC1)N(C)C.COC(=O)c1nc(C)ccc1Br.CON(C)C(=O)c1nc(C)ccc1Br.Cc1ccc(Br)c(C(=O)O)n1.OB(O)c1ccoc1
InChIInChI=1S/C18H29N3O3.2C18H25N3O3.C14H22BrN3O2.C13H21N3O.2C12H15BrN2O3.C9H11BrN2O2.C8H8BrNO2.C7H6BrNO2.C4H5BO3/c3*1-12(21(5)6)16-14(13-9-10-23-11-13)7-8-15(19-16)20-17(22)24-18(2,3)4;1-9(18(5)6)12-10(15)7-8-11(16-12)17-13(19)20-14(2,3)4;1-9(16(2)3)13-11(4-5-12(14)15-13)10-6-7-17-8-10;2*1-7(16)10-8(13)5-6-9(14-10)15-11(17)18-12(2,3)4;1-6-4-5-7(10)8(11-6)9(13)12(2)14-3;1-5-3-4-6(9)7(10-5)8(11)12-2;1-4-2-3-5(8)6(9-4)7(10)11;6-5(7)4-1-2-8-3-4/h7-8,12-13H,9-11H2,1-6H3,(H,19,20,22);2*7-12H,1-6H3,(H,19,20,22);7-9H,1-6H3,(H,16,17,19);4-5,9-10H,6-8H2,1-3H3,(H2,14,15);2*5-6H,1-4H3,(H,14,15,17);4-5H,1-3H3;3-4H,1-2H3;2-3H,1H3,(H,10,11);1-3,6-7H
InChIKeyOFYVVHPPCXOPEF-UHFFFAOYSA-N
MW3025.29 g/mol
LogP29.10
Rot. Bonds27

About 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate

3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate (PubChem CID 159982664) has the molecular formula C133H182BBr6N23O27 and a molecular weight of 3025.29 g/mol. Its IUPAC name is 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate
PubChem CID159982664
Molecular FormulaC133H182BBr6N23O27
Molecular Weight3025.29 g/mol
Exact Mass3017.88
IUPAC Name3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate
SMILESCC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(c1nc(N)ccc1C1CCOC1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1Br)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1C1CCOC1)N(C)C.COC(=O)c1nc(C)ccc1Br.CON(C)C(=O)c1nc(C)ccc1Br.Cc1ccc(Br)c(C(=O)O)n1.OB(O)c1ccoc1
InChIInChI=1S/C18H29N3O3.2C18H25N3O3.C14H22BrN3O2.C13H21N3O.2C12H15BrN2O3.C9H11BrN2O2.C8H8BrNO2.C7H6BrNO2.C4H5BO3/c3*1-12(21(5)6)16-14(13-9-10-23-11-13)7-8-15(19-16)20-17(22)24-18(2,3)4;1-9(18(5)6)12-10(15)7-8-11(16-12)17-13(19)20-14(2,3)4;1-9(16(2)3)13-11(4-5-12(14)15-13)10-6-7-17-8-10;2*1-7(16)10-8(13)5-6-9(14-10)15-11(17)18-12(2,3)4;1-6-4-5-7(10)8(11-6)9(13)12(2)14-3;1-5-3-4-6(9)7(10-5)8(11)12-2;1-4-2-3-5(8)6(9-4)7(10)11;6-5(7)4-1-2-8-3-4/h7-8,12-13H,9-11H2,1-6H3,(H,19,20,22);2*7-12H,1-6H3,(H,19,20,22);7-9H,1-6H3,(H,16,17,19);4-5,9-10H,6-8H2,1-3H3,(H2,14,15);2*5-6H,1-4H3,(H,14,15,17);4-5H,1-3H3;3-4H,1-2H3;2-3H,1H3,(H,10,11);1-3,6-7H
InChIKeyOFYVVHPPCXOPEF-UHFFFAOYSA-N
XLogP29.10
TPSA626.72 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds27
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003025.29
LogP ≤ 529.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate?
The IUPAC name of 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate (CID 159982664) is 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate.
What is the SMILES notation for 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate?
The canonical SMILES for 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate is CC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(c1nc(N)ccc1C1CCOC1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1Br)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1C1CCOC1)N(C)C.COC(=O)c1nc(C)ccc1Br.CON(C)C(=O)c1nc(C)ccc1Br.Cc1ccc(Br)c(C(=O)O)n1.OB(O)c1ccoc1.
What is the InChIKey of 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate?
The InChIKey is OFYVVHPPCXOPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.2C18H25N3O3.C14H22BrN3O2.C13H21N3O.2C12H15BrN2O3.C9H11BrN2O2.C8H8BrNO2.C7H6BrNO2.C4H5BO3/c3*1-12(21(5)6)16-14(13-9-10-23-11-13)7-8-15(19-16)20-17(22)24-18(2,3)4;1-9(18(5)6)12-10(15)7-8-11(16-12)17-13(19)20-14(2,3)4;1-9(16(2)3)13-11(4-5-12(14)15-13)10-6-7-17-8-10;2*1-7(16)10-8(13)5-6-9(14-10)15-11(17)18-12(2,3)4;1-6-4-5-7(10)8(11-6)9(13)12(2)14-3;1-5-3-4-6(9)7(10-5)8(11)12-2;1-4-2-3-5(8)6(9-4)7(10)11;6-5(7)4-1-2-8-3-4/h7-8,12-13H,9-11H2,1-6H3,(H,19,20,22);2*7-12H,1-6H3,(H,19,20,22);7-9H,1-6H3,(H,16,17,19);4-5,9-10H,6-8H2,1-3H3,(H2,14,15);2*5-6H,1-4H3,(H,14,15,17);4-5H,1-3H3;3-4H,1-2H3;2-3H,1H3,(H,10,11);1-3,6-7H.
What are the key properties of 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate?
3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate has a molecular weight of 3025.29 g/mol, XLogP of 29.10, 27 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methoxy-N,6-dimethylpyridine-2-carboxamide;3-bromo-6-methylpyridine-2-carboxylic acid;bis(tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate);tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;bis(tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate);tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)-2-pyridinyl]carbamate;6-[1-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid;methyl 3-bromo-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 159982664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).