N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

C19H21N5O4 — CID 133419805

IUPACN-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(CNc2ccc3ncc([N+](=O)[O-])n3n2)c(OCC2CCCO2)c1
InChIInChI=1S/C19H21N5O4/c1-13-4-5-14(16(9-13)28-12-15-3-2-8-27-15)10-20-17-6-7-18-21-11-19(24(25)26)23(18)22-17/h4-7,9,11,15H,2-3,8,10,12H2,1H3,(H,20,22)
InChIKeyBLYFTFKJIUJARX-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.12
Rot. Bonds7

About N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133419805) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133419805
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC NameN-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(CNc2ccc3ncc([N+](=O)[O-])n3n2)c(OCC2CCCO2)c1
InChIInChI=1S/C19H21N5O4/c1-13-4-5-14(16(9-13)28-12-15-3-2-8-27-15)10-20-17-6-7-18-21-11-19(24(25)26)23(18)22-17/h4-7,9,11,15H,2-3,8,10,12H2,1H3,(H,20,22)
InChIKeyBLYFTFKJIUJARX-UHFFFAOYSA-N
XLogP3.12
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419819
1-methyl-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-4,5-dihydroimidazol-2-amine
CID 120971615
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690
2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977012
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339664
N-[[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 97320450
3-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 119339663
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
CID 122031979
1-cyclopent-3-en-1-yl-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
CID 71970329
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120795652

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133419805) is N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is Cc1ccc(CNc2ccc3ncc([N+](=O)[O-])n3n2)c(OCC2CCCO2)c1.
What is the InChIKey of N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is BLYFTFKJIUJARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-13-4-5-14(16(9-13)28-12-15-3-2-8-27-15)10-20-17-6-7-18-21-11-19(24(25)26)23(18)22-17/h4-7,9,11,15H,2-3,8,10,12H2,1H3,(H,20,22).
What are the key properties of N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 383.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133419805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).