3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline

C21H20N4O2S — CID 14663411

IUPAC3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline
SMILESCOc1cccc(CSc2ccc3nc(-c4cccc(N)c4)c(OC)n3n2)c1
InChIInChI=1S/C21H20N4O2S/c1-26-17-8-3-5-14(11-17)13-28-19-10-9-18-23-20(21(27-2)25(18)24-19)15-6-4-7-16(22)12-15/h3-12H,13,22H2,1-2H3
InChIKeyPYCZKINQBJHWGH-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.29
Rot. Bonds6

About 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline

3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline (PubChem CID 14663411) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline.

Molecular Properties

Compound Name3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline
PubChem CID14663411
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline
SMILESCOc1cccc(CSc2ccc3nc(-c4cccc(N)c4)c(OC)n3n2)c1
InChIInChI=1S/C21H20N4O2S/c1-26-17-8-3-5-14(11-17)13-28-19-10-9-18-23-20(21(27-2)25(18)24-19)15-6-4-7-16(22)12-15/h3-12H,13,22H2,1-2H3
InChIKeyPYCZKINQBJHWGH-UHFFFAOYSA-N
XLogP4.29
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-phenyl-3-propoxyimidazo[1,2-b]pyridazin-6-amine
CID 10023180
5-[(3-methoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43302210
3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118314
5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 24690122
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
3-[1-[(3-methoxyphenyl)methyl]imidazol-2-yl]aniline
CID 60813843
(3-methoxyphenyl)methyl thiohypochlorite
CID 153381003
2-[3-(2-methoxyethoxy)phenyl]-3-methyl-6-(2-methylpropylsulfanyl)imidazo[1,2-b]pyridazine
CID 11349252
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675
4-amino-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135463640
3-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]aniline
CID 43459109
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline?
The IUPAC name of 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline (CID 14663411) is 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline.
What is the SMILES notation for 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline?
The canonical SMILES for 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline is COc1cccc(CSc2ccc3nc(-c4cccc(N)c4)c(OC)n3n2)c1.
What is the InChIKey of 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline?
The InChIKey is PYCZKINQBJHWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-26-17-8-3-5-14(11-17)13-28-19-10-9-18-23-20(21(27-2)25(18)24-19)15-6-4-7-16(22)12-15/h3-12H,13,22H2,1-2H3.
What are the key properties of 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline?
3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline has a molecular weight of 392.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]imidazo[1,2-b]pyridazin-2-yl]aniline is sourced from PubChem (CID 14663411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).