5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C38H58BBrN6O6 — CID 159516528

IUPAC5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.Cc1cc(N)ncc1Br.Cc1cc(N)ncc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28BNO4.C16H23N3O2.C6H7BrN2/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-11-9-14(17)18-10-13(11)12-5-7-19(8-6-12)15(20)21-16(2,3)4;1-4-2-6(8)9-3-5(4)7/h8H,9-11H2,1-7H3;5,9-10H,6-8H2,1-4H3,(H2,17,18);2-3H,1H3,(H2,8,9)
InChIKeyMBGPAGRTXNBOAX-UHFFFAOYSA-N
MW785.63 g/mol
LogP7.92
Rot. Bonds2

About 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 159516528) has the molecular formula C38H58BBrN6O6 and a molecular weight of 785.63 g/mol. Its IUPAC name is 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID159516528
Molecular FormulaC38H58BBrN6O6
Molecular Weight785.63 g/mol
Exact Mass784.37
IUPAC Name5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.Cc1cc(N)ncc1Br.Cc1cc(N)ncc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28BNO4.C16H23N3O2.C6H7BrN2/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-11-9-14(17)18-10-13(11)12-5-7-19(8-6-12)15(20)21-16(2,3)4;1-4-2-6(8)9-3-5(4)7/h8H,9-11H2,1-7H3;5,9-10H,6-8H2,1-4H3,(H2,17,18);2-3H,1H3,(H2,8,9)
InChIKeyMBGPAGRTXNBOAX-UHFFFAOYSA-N
XLogP7.92
TPSA155.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.63
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

5-Bromo-4-(trifluoromethyl)pyridin-2-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 161309921
5-Bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 161426652
Tert-butyl 4-(6-amino-4-methylpyridin-3-yl)piperidine-1-carboxylate
CID 67168439
tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 68814287
tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89880798
Tert-butyl 4-(6-amino-5-bromopyridin-3-yl)piperidine-1-carboxylate
CID 118045481
Tert-butyl 3-(6-amino-5-bromopyridin-3-yl)pyrrolidine-1-carboxylate
CID 118045605
Tert-butyl 4-(6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)piperidine-1-carboxylate
CID 123183176
Tert-butyl 6-(6-amino-5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123928059
Tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate
CID 129245716
Tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 138487964
Tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)piperidine-1-carboxylate
CID 141444415

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 159516528) is 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.Cc1cc(N)ncc1Br.Cc1cc(N)ncc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MBGPAGRTXNBOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4.C16H23N3O2.C6H7BrN2/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-11-9-14(17)18-10-13(11)12-5-7-19(8-6-12)15(20)21-16(2,3)4;1-4-2-6(8)9-3-5(4)7/h8H,9-11H2,1-7H3;5,9-10H,6-8H2,1-4H3,(H2,17,18);2-3H,1H3,(H2,8,9).
What are the key properties of 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 785.63 g/mol, XLogP of 7.92, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methylpyridin-2-amine;tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 159516528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).