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

C35H54BrN13O4 — CID 159732718

IUPAC5-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
SMILESCC1CCNCC1.Cc1ncc(Br)cc1[N+](=O)[O-].Cc1ncc(N2CCN(C)CC2)cc1N=C(N)N.Cc1ncc(N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N6.C11H16N4O2.C6H5BrN2O2.C6H13N/c1-9-11(16-12(13)14)7-10(8-15-9)18-5-3-17(2)4-6-18;1-9-11(15(16)17)7-10(8-12-9)14-5-3-13(2)4-6-14;1-4-6(9(10)11)2-5(7)3-8-4;1-6-2-4-7-5-3-6/h7-8H,3-6H2,1-2H3,(H4,13,14,16);7-8H,3-6H2,1-2H3;2-3H,1H3;6-7H,2-5H2,1H3
InChIKeyNBLANMHMXAEGMG-UHFFFAOYSA-N
MW800.81 g/mol
LogP4.16
Rot. Bonds5

About 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

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 (PubChem CID 159732718) has the molecular formula C35H54BrN13O4 and a molecular weight of 800.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159732718
Molecular FormulaC35H54BrN13O4
Molecular Weight800.81 g/mol
Exact Mass799.36
IUPAC Name5-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
SMILESCC1CCNCC1.Cc1ncc(Br)cc1[N+](=O)[O-].Cc1ncc(N2CCN(C)CC2)cc1N=C(N)N.Cc1ncc(N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N6.C11H16N4O2.C6H5BrN2O2.C6H13N/c1-9-11(16-12(13)14)7-10(8-15-9)18-5-3-17(2)4-6-18;1-9-11(15(16)17)7-10(8-12-9)14-5-3-13(2)4-6-14;1-4-6(9(10)11)2-5(7)3-8-4;1-6-2-4-7-5-3-6/h7-8H,3-6H2,1-2H3,(H4,13,14,16);7-8H,3-6H2,1-2H3;2-3H,1H3;6-7H,2-5H2,1H3
InChIKeyNBLANMHMXAEGMG-UHFFFAOYSA-N
XLogP4.16
TPSA214.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.81
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCNCC1.Cc1ncc(Br)cc1[N+](=O)[O-].Cc1ncc(N2CCN(C)CC2)cc1N=C(N)N.Cc1ncc(N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is NBLANMHMXAEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6.C11H16N4O2.C6H5BrN2O2.C6H13N/c1-9-11(16-12(13)14)7-10(8-15-9)18-5-3-17(2)4-6-18;1-9-11(15(16)17)7-10(8-12-9)14-5-3-13(2)4-6-14;1-4-6(9(10)11)2-5(7)3-8-4;1-6-2-4-7-5-3-6/h7-8H,3-6H2,1-2H3,(H4,13,14,16);7-8H,3-6H2,1-2H3;2-3H,1H3;6-7H,2-5H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 800.81 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159732718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).