tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate

C77H109Br4N15O17 — CID 157065559

IUPACtert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)cc(CO)n1.CN(C)Cc1cc(Br)cc(NC(=O)OC(C)(C)C)n1.CN(C)Cc1cc(C2=CCOC2)cc(NC(=O)OC(C)(C)C)n1.CN(C)Cc1cc(C2CCOC2)cc(N)n1.COC(=O)c1cc(Br)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.COC(=O)c1cc(Br)cc(N)n1
InChIInChI=1S/C17H23BrN2O6.C17H25N3O3.C13H20BrN3O2.C12H19N3O.C11H15BrN2O3.C7H7BrN2O2/c1-16(2,3)25-14(22)20(15(23)26-17(4,5)6)12-9-10(18)8-11(19-12)13(21)24-7;1-17(2,3)23-16(21)19-15-9-13(12-6-7-22-11-12)8-14(18-15)10-20(4)5;1-13(2,3)19-12(18)16-11-7-9(14)6-10(15-11)8-17(4)5;1-15(2)7-11-5-10(6-12(13)14-11)9-3-4-16-8-9;1-11(2,3)17-10(16)14-9-5-7(12)4-8(6-15)13-9;1-12-7(11)5-2-4(8)3-6(9)10-5/h8-9H,1-7H3;6,8-9H,7,10-11H2,1-5H3,(H,18,19,21);6-7H,8H2,1-5H3,(H,15,16,18);5-6,9H,3-4,7-8H2,1-2H3,(H2,13,14);4-5,15H,6H2,1-3H3,(H,13,14,16);2-3H,1H3,(H2,9,10)
InChIKeyABVJGTUKQHFJGB-UHFFFAOYSA-N
MW1836.42 g/mol
LogP15.59
Rot. Bonds15

About tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate

tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate (PubChem CID 157065559) has the molecular formula C77H109Br4N15O17 and a molecular weight of 1836.42 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate
PubChem CID157065559
Molecular FormulaC77H109Br4N15O17
Molecular Weight1836.42 g/mol
Exact Mass1831.49
IUPAC Nametert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)cc(CO)n1.CN(C)Cc1cc(Br)cc(NC(=O)OC(C)(C)C)n1.CN(C)Cc1cc(C2=CCOC2)cc(NC(=O)OC(C)(C)C)n1.CN(C)Cc1cc(C2CCOC2)cc(N)n1.COC(=O)c1cc(Br)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.COC(=O)c1cc(Br)cc(N)n1
InChIInChI=1S/C17H23BrN2O6.C17H25N3O3.C13H20BrN3O2.C12H19N3O.C11H15BrN2O3.C7H7BrN2O2/c1-16(2,3)25-14(22)20(15(23)26-17(4,5)6)12-9-10(18)8-11(19-12)13(21)24-7;1-17(2,3)23-16(21)19-15-9-13(12-6-7-22-11-12)8-14(18-15)10-20(4)5;1-13(2,3)19-12(18)16-11-7-9(14)6-10(15-11)8-17(4)5;1-15(2)7-11-5-10(6-12(13)14-11)9-3-4-16-8-9;1-11(2,3)17-10(16)14-9-5-7(12)4-8(6-15)13-9;1-12-7(11)5-2-4(8)3-6(9)10-5/h8-9H,1-7H3;6,8-9H,7,10-11H2,1-5H3,(H,18,19,21);6-7H,8H2,1-5H3,(H,15,16,18);5-6,9H,3-4,7-8H2,1-2H3,(H2,13,14);4-5,15H,6H2,1-3H3,(H,13,14,16);2-3H,1H3,(H2,9,10)
InChIKeyABVJGTUKQHFJGB-UHFFFAOYSA-N
XLogP15.59
TPSA401.22 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001836.42
LogP ≤ 515.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate?
The IUPAC name of tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate (CID 157065559) is tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate.
What is the SMILES notation for tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate?
The canonical SMILES for tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate is CC(C)(C)OC(=O)Nc1cc(Br)cc(CO)n1.CN(C)Cc1cc(Br)cc(NC(=O)OC(C)(C)C)n1.CN(C)Cc1cc(C2=CCOC2)cc(NC(=O)OC(C)(C)C)n1.CN(C)Cc1cc(C2CCOC2)cc(N)n1.COC(=O)c1cc(Br)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.COC(=O)c1cc(Br)cc(N)n1.
What is the InChIKey of tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate?
The InChIKey is ABVJGTUKQHFJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O6.C17H25N3O3.C13H20BrN3O2.C12H19N3O.C11H15BrN2O3.C7H7BrN2O2/c1-16(2,3)25-14(22)20(15(23)26-17(4,5)6)12-9-10(18)8-11(19-12)13(21)24-7;1-17(2,3)23-16(21)19-15-9-13(12-6-7-22-11-12)8-14(18-15)10-20(4)5;1-13(2,3)19-12(18)16-11-7-9(14)6-10(15-11)8-17(4)5;1-15(2)7-11-5-10(6-12(13)14-11)9-3-4-16-8-9;1-11(2,3)17-10(16)14-9-5-7(12)4-8(6-15)13-9;1-12-7(11)5-2-4(8)3-6(9)10-5/h8-9H,1-7H3;6,8-9H,7,10-11H2,1-5H3,(H,18,19,21);6-7H,8H2,1-5H3,(H,15,16,18);5-6,9H,3-4,7-8H2,1-2H3,(H2,13,14);4-5,15H,6H2,1-3H3,(H,13,14,16);2-3H,1H3,(H2,9,10).
What are the key properties of tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate?
tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate has a molecular weight of 1836.42 g/mol, XLogP of 15.59, 15 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;tert-butyl N-[4-bromo-6-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(2,5-dihydrofuran-3-yl)-6-[(dimethylamino)methyl]-2-pyridinyl]carbamate;6-[(dimethylamino)methyl]-4-(oxolan-3-yl)pyridin-2-amine;methyl 6-amino-4-bromopyridine-2-carboxylate;methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromopyridine-2-carboxylate is sourced from PubChem (CID 157065559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).