2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one

C22H26N6O2 — CID 90539426

IUPAC2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C)cc(OC(C)C(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1
InChIInChI=1S/C22H26N6O2/c1-16-12-17(2)14-19(13-16)30-18(3)22(29)27-10-8-26(9-11-27)20-4-5-21(25-24-20)28-7-6-23-15-28/h4-7,12-15,18H,8-11H2,1-3H3
InChIKeyMMUMJHXJEHIUDI-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.40
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one

2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 90539426) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
PubChem CID90539426
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C)cc(OC(C)C(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1
InChIInChI=1S/C22H26N6O2/c1-16-12-17(2)14-19(13-16)30-18(3)22(29)27-10-8-26(9-11-27)20-4-5-21(25-24-20)28-7-6-23-15-28/h4-7,12-15,18H,8-11H2,1-3H3
InChIKeyMMUMJHXJEHIUDI-UHFFFAOYSA-N
XLogP2.40
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethylphenoxy)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 121060531
(2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one
CID 51526576
2-phenoxy-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 71799914
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
(2R)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95380224
2-phenoxy-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 121058263
2-phenoxy-1-[4-(6-pyridin-3-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 52992436
1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 16822756
2-(4-fluorophenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121145916
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 56700366
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 90539491
2-(2,5-dimethylphenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121113802

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one (CID 90539426) is 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one is Cc1cc(C)cc(OC(C)C(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is MMUMJHXJEHIUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-12-17(2)14-19(13-16)30-18(3)22(29)27-10-8-26(9-11-27)20-4-5-21(25-24-20)28-7-6-23-15-28/h4-7,12-15,18H,8-11H2,1-3H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 406.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90539426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).