N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

C15H15N5O3 — CID 133419819

IUPACN-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(C)ccc1CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C15H15N5O3/c1-10-3-4-11(12(7-10)23-2)8-16-13-5-6-14-17-9-15(20(21)22)19(14)18-13/h3-7,9H,8H2,1-2H3,(H,16,18)
InChIKeyFKISYIXWDWDGKS-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.57
Rot. Bonds5

About N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133419819) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133419819
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC NameN-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(C)ccc1CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C15H15N5O3/c1-10-3-4-11(12(7-10)23-2)8-16-13-5-6-14-17-9-15(20(21)22)19(14)18-13/h3-7,9H,8H2,1-2H3,(H,16,18)
InChIKeyFKISYIXWDWDGKS-UHFFFAOYSA-N
XLogP2.57
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
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-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419805
N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 99703474
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690
N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419438
N-[(2,4-dimethylphenyl)methyl]-3-(3-methoxy-4-methylphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 140905268
4-[6-[(2,4-dimethylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenol
CID 135900202
3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420120
N,2,2-trimethyl-3-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]propanamide
CID 133421643
3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133433331
3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol
CID 133419413
N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419757
N-(2-imidazol-1-ylethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 75522198

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133419819) is N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is COc1cc(C)ccc1CNc1ccc2ncc([N+](=O)[O-])n2n1.
What is the InChIKey of N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is FKISYIXWDWDGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-10-3-4-11(12(7-10)23-2)8-16-13-5-6-14-17-9-15(20(21)22)19(14)18-13/h3-7,9H,8H2,1-2H3,(H,16,18).
What are the key properties of N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 313.32 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-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133419819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).