3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

C21H16N4O4 — CID 126470014

IUPAC3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESc1cc2c(cc1CNc1ccc3ncc(-c4ccc5c(c4)OCO5)n3n1)OCO2
InChIInChI=1S/C21H16N4O4/c1-3-16-18(28-11-26-16)7-13(1)9-22-20-5-6-21-23-10-15(25(21)24-20)14-2-4-17-19(8-14)29-12-27-17/h1-8,10H,9,11-12H2,(H,22,24)
InChIKeyJJWXZUVDSJMXIJ-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.47
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 126470014) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID126470014
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESc1cc2c(cc1CNc1ccc3ncc(-c4ccc5c(c4)OCO5)n3n1)OCO2
InChIInChI=1S/C21H16N4O4/c1-3-16-18(28-11-26-16)7-13(1)9-22-20-5-6-21-23-10-15(25(21)24-20)14-2-4-17-19(8-14)29-12-27-17/h1-8,10H,9,11-12H2,(H,22,24)
InChIKeyJJWXZUVDSJMXIJ-UHFFFAOYSA-N
XLogP3.47
TPSA79.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 126470424
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine
CID 126471750
3-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 126473754
3-(1,3-benzodioxol-5-yl)-6-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 146315974
[3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol
CID 135316044
N-[(3,4-dichlorophenyl)methyl]-3-pyrimidin-5-ylimidazo[1,2-b]pyridazin-6-amine
CID 126475886
3-(1,3-benzodioxol-5-yl)-6-[(3-methylphenyl)methyl]imidazo[1,2-b]pyridazine
CID 71768283
N-[(3,4-difluorophenyl)methyl]-3-pyridin-4-ylimidazo[1,2-b]pyridazin-6-amine
CID 59453643
N-(1,3-benzodioxol-5-ylmethyl)pyrido[2,3-b]pyrazin-6-amine
CID 78980843
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300910
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 135316062
4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
CID 122179540

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine (CID 126470014) is 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine is c1cc2c(cc1CNc1ccc3ncc(-c4ccc5c(c4)OCO5)n3n1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is JJWXZUVDSJMXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-3-16-18(28-11-26-16)7-13(1)9-22-20-5-6-21-23-10-15(25(21)24-20)14-2-4-17-19(8-14)29-12-27-17/h1-8,10H,9,11-12H2,(H,22,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 388.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 126470014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).