N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine

C18H20N6O2 — CID 133473329

IUPACN-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCC1CN(Cc2ccccc2)CC1Nc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C18H20N6O2/c1-13-10-22(11-14-5-3-2-4-6-14)12-15(13)20-16-7-8-17-19-9-18(24(25)26)23(17)21-16/h2-9,13,15H,10-12H2,1H3,(H,20,21)
InChIKeyBOIIIVQNUUNRFL-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.57
Rot. Bonds5

About N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133473329) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133473329
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC NameN-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCC1CN(Cc2ccccc2)CC1Nc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C18H20N6O2/c1-13-10-22(11-14-5-3-2-4-6-14)12-15(13)20-16-7-8-17-19-9-18(24(25)26)23(17)21-16/h2-9,13,15H,10-12H2,1H3,(H,20,21)
InChIKeyBOIIIVQNUUNRFL-UHFFFAOYSA-N
XLogP2.57
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419492
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 133473307
6-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-N-ethylpyridine-3-carboxamide
CID 133473284
3-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 133420028
[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-nitrophenyl]methanol
CID 133473258
N-(1-benzyl-4-methylpyrrolidin-3-yl)-4,5-dimethylpyrimidin-2-amine
CID 133473298
3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420120
N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419757
N-(1-benzyl-4-methylpyrrolidin-3-yl)-5-bromo-2-chloropyrimidin-4-amine
CID 130908937
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133418579
2-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-1,3-thiazole-5-sulfonamide
CID 133473240
N-(1-benzyl-3-methylpiperidin-4-yl)pyridin-2-amine
CID 130893109

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133473329) is N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine is CC1CN(Cc2ccccc2)CC1Nc1ccc2ncc([N+](=O)[O-])n2n1.
What is the InChIKey of N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is BOIIIVQNUUNRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-13-10-22(11-14-5-3-2-4-6-14)12-15(13)20-16-7-8-17-19-9-18(24(25)26)23(17)21-16/h2-9,13,15H,10-12H2,1H3,(H,20,21).
What are the key properties of N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 352.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133473329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).