6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine

C41H62BrN11O4 — CID 158819275

IUPAC6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine
SMILESC=C1CCN(C)CC1.Cc1nc(Br)ccc1[N+](=O)[O-].Cc1nc(CC2CCN(C)CC2)ccc1[N+](=O)[O-].Cc1ncc(C2CCN(C)CC2(C)C)cc1N=C(N)N
InChIInChI=1S/C15H25N5.C13H19N3O2.C7H13N.C6H5BrN2O2/c1-10-13(19-14(16)17)7-11(8-18-10)12-5-6-20(4)9-15(12,2)3;1-10-13(16(17)18)4-3-12(14-10)9-11-5-7-15(2)8-6-11;1-7-3-5-8(2)6-4-7;1-4-5(9(10)11)2-3-6(7)8-4/h7-8,12H,5-6,9H2,1-4H3,(H4,16,17,19);3-4,11H,5-9H2,1-2H3;1,3-6H2,2H3;2-3H,1H3
InChIKeyIVQVJCPHLXOORM-UHFFFAOYSA-N
MW852.92 g/mol
LogP7.25
Rot. Bonds6

About 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine

6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine (PubChem CID 158819275) has the molecular formula C41H62BrN11O4 and a molecular weight of 852.92 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine.

Molecular Properties

Compound Name6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine
PubChem CID158819275
Molecular FormulaC41H62BrN11O4
Molecular Weight852.92 g/mol
Exact Mass851.42
IUPAC Name6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine
SMILESC=C1CCN(C)CC1.Cc1nc(Br)ccc1[N+](=O)[O-].Cc1nc(CC2CCN(C)CC2)ccc1[N+](=O)[O-].Cc1ncc(C2CCN(C)CC2(C)C)cc1N=C(N)N
InChIInChI=1S/C15H25N5.C13H19N3O2.C7H13N.C6H5BrN2O2/c1-10-13(19-14(16)17)7-11(8-18-10)12-5-6-20(4)9-15(12,2)3;1-10-13(16(17)18)4-3-12(14-10)9-11-5-7-15(2)8-6-11;1-7-3-5-8(2)6-4-7;1-4-5(9(10)11)2-3-6(7)8-4/h7-8,12H,5-6,9H2,1-4H3,(H4,16,17,19);3-4,11H,5-9H2,1-2H3;1,3-6H2,2H3;2-3H,1H3
InChIKeyIVQVJCPHLXOORM-UHFFFAOYSA-N
XLogP7.25
TPSA199.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.92
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
CID 157182020
6-Bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]guanidine
CID 157208327
5-Ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine
CID 157485430
5-bromo-2-methyl-3-nitropyridine;2-[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]guanidine;N,N-dimethyl-3-(6-methyl-5-nitro-3-pyridinyl)prop-2-yn-1-amine;N,N-dimethylprop-2-yn-1-amine;methane
CID 157556874
5-Ethynyl-2-methyl-3-nitropyridine;1-methyl-4-[2-(6-methyl-5-nitro-3-pyridinyl)ethyl]piperazine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine
CID 157908531
2-bromo-5-chloro-3-nitropyridine;5-chloro-3-nitro-2-prop-1-en-2-ylpyridine;(E)-hex-2-ene;2-methylprop-1-ene;3-nitro-5-[(E)-pent-1-enyl]-2-prop-1-en-2-ylpyridine;5-pentyl-2-propan-2-ylpyridin-3-amine
CID 158576833
2-Bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
CID 158615116
3-Bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid
CID 159192898
2-Bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
CID 159408228
3-Bromo-5-nitropyridin-4-amine;carbanide;diiodomethane;iodoform;iodomethane;methane;3-nitropyridin-4-amine;3-nitro-5-pyridin-3-ylpyridin-4-amine;5-pyridin-3-ylpyridine-3,4-diamine;bis(vanadium)
CID 159457700
5-Bromo-2-methyl-3-nitropyridine;methane;1-methyl-4-(6-methyl-5-nitro-3-pyridinyl)piperazine;2-[2-methyl-5-(4-methylpiperazin-1-yl)-3-pyridinyl]guanidine;1-methylpiperazine
CID 159556101
5-Bromo-2-methyl-3-nitropyridine;1-methyl-4-(6-methyl-5-nitro-3-pyridinyl)piperazine;2-[2-methyl-5-(4-methylpiperazin-1-yl)-3-pyridinyl]guanidine;4-methylpiperidine
CID 159732718

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine?
The IUPAC name of 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine (CID 158819275) is 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine.
What is the SMILES notation for 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine?
The canonical SMILES for 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine is C=C1CCN(C)CC1.Cc1nc(Br)ccc1[N+](=O)[O-].Cc1nc(CC2CCN(C)CC2)ccc1[N+](=O)[O-].Cc1ncc(C2CCN(C)CC2(C)C)cc1N=C(N)N.
What is the InChIKey of 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine?
The InChIKey is IVQVJCPHLXOORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5.C13H19N3O2.C7H13N.C6H5BrN2O2/c1-10-13(19-14(16)17)7-11(8-18-10)12-5-6-20(4)9-15(12,2)3;1-10-13(16(17)18)4-3-12(14-10)9-11-5-7-15(2)8-6-11;1-7-3-5-8(2)6-4-7;1-4-5(9(10)11)2-3-6(7)8-4/h7-8,12H,5-6,9H2,1-4H3,(H4,16,17,19);3-4,11H,5-9H2,1-2H3;1,3-6H2,2H3;2-3H,1H3.
What are the key properties of 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine?
6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine has a molecular weight of 852.92 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3-nitropyridine;1-methyl-4-methylidenepiperidine;2-methyl-6-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine;2-[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]guanidine is sourced from PubChem (CID 158819275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).