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

C40H60BrN11O4 — CID 157208327

IUPAC6-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
SMILESC=C1CCN(C)CC1.Cc1nc(Br)ccc1[N+](=O)[O-].Cc1nc(CC2CCN(C)CC2)ccc1N=C(N)N.Cc1nc(CC2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N5.C13H19N3O2.C7H13N.C6H5BrN2O2/c1-10-13(18-14(15)16)4-3-12(17-10)9-11-5-7-19(2)8-6-11;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/h3-4,11H,5-9H2,1-2H3,(H4,15,16,18);3-4,11H,5-9H2,1-2H3;1,3-6H2,2H3;2-3H,1H3
InChIKeyARPLPJPOASWRJP-UHFFFAOYSA-N
MW838.90 g/mol
LogP6.69
Rot. Bonds7

About 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

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 (PubChem CID 157208327) has the molecular formula C40H60BrN11O4 and a molecular weight of 838.90 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-6-[(1-methylpiperidin-4-yl)methyl]-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-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]guanidine
PubChem CID157208327
Molecular FormulaC40H60BrN11O4
Molecular Weight838.90 g/mol
Exact Mass837.40
IUPAC Name6-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
SMILESC=C1CCN(C)CC1.Cc1nc(Br)ccc1[N+](=O)[O-].Cc1nc(CC2CCN(C)CC2)ccc1N=C(N)N.Cc1nc(CC2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N5.C13H19N3O2.C7H13N.C6H5BrN2O2/c1-10-13(18-14(15)16)4-3-12(17-10)9-11-5-7-19(2)8-6-11;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/h3-4,11H,5-9H2,1-2H3,(H4,15,16,18);3-4,11H,5-9H2,1-2H3;1,3-6H2,2H3;2-3H,1H3
InChIKeyARPLPJPOASWRJP-UHFFFAOYSA-N
XLogP6.69
TPSA199.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.90
LogP ≤ 56.69
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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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-6-[(1-methylpiperidin-4-yl)methyl]-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-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]guanidine (CID 157208327) is 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.
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-6-[(1-methylpiperidin-4-yl)methyl]-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-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]guanidine is C=C1CCN(C)CC1.Cc1nc(Br)ccc1[N+](=O)[O-].Cc1nc(CC2CCN(C)CC2)ccc1N=C(N)N.Cc1nc(CC2CCN(C)CC2)ccc1[N+](=O)[O-].
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-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]guanidine?
The InChIKey is ARPLPJPOASWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5.C13H19N3O2.C7H13N.C6H5BrN2O2/c1-10-13(18-14(15)16)4-3-12(17-10)9-11-5-7-19(2)8-6-11;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/h3-4,11H,5-9H2,1-2H3,(H4,15,16,18);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-6-[(1-methylpiperidin-4-yl)methyl]-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-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]guanidine has a molecular weight of 838.90 g/mol, XLogP of 6.69, 7 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-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]guanidine is sourced from PubChem (CID 157208327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).