N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine

C21H18N4O3 — CID 58857649

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(-c2cnc3ccc(NCc4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C21H18N4O3/c1-26-16-5-3-15(4-6-16)17-12-23-21-9-8-20(24-25(17)21)22-11-14-2-7-18-19(10-14)28-13-27-18/h2-10,12H,11,13H2,1H3,(H,22,24)
InChIKeyOMHSSEDNCUEJIP-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.75
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 58857649) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID58857649
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(-c2cnc3ccc(NCc4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C21H18N4O3/c1-26-16-5-3-15(4-6-16)17-12-23-21-9-8-20(24-25(17)21)22-11-14-2-7-18-19(10-14)28-13-27-18/h2-10,12H,11,13H2,1H3,(H,22,24)
InChIKeyOMHSSEDNCUEJIP-UHFFFAOYSA-N
XLogP3.75
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (CID 58857649) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is COc1ccc(-c2cnc3ccc(NCc4ccc5c(c4)OCO5)nn23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is OMHSSEDNCUEJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-26-16-5-3-15(4-6-16)17-12-23-21-9-8-20(24-25(17)21)22-11-14-2-7-18-19(10-14)28-13-27-18/h2-10,12H,11,13H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 374.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 58857649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).