2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C23H26N6O3 — CID 122345139

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C23H26N6O3/c1-15-16(2)29(13-24-15)22-12-21(25-17(3)26-22)27-6-8-28(9-7-27)23(30)11-18-4-5-19-20(10-18)32-14-31-19/h4-5,10,12-13H,6-9,11,14H2,1-3H3
InChIKeyGQVROGWBMWHUQB-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.21
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122345139) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122345139
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C23H26N6O3/c1-15-16(2)29(13-24-15)22-12-21(25-17(3)26-22)27-6-8-28(9-7-27)23(30)11-18-4-5-19-20(10-18)32-14-31-19/h4-5,10,12-13H,6-9,11,14H2,1-3H3
InChIKeyGQVROGWBMWHUQB-UHFFFAOYSA-N
XLogP2.21
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 70703069
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122340306
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122345120
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122344810
1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703564
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 122345075
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 70703318
N-[2-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 70704053
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122339269
(E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122345200
(4-chlorophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923129
cyclohexyl-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56920979

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122345139) is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1nc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cc(-n2cnc(C)c2C)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is GQVROGWBMWHUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-15-16(2)29(13-24-15)22-12-21(25-17(3)26-22)27-6-8-28(9-7-27)23(30)11-18-4-5-19-20(10-18)32-14-31-19/h4-5,10,12-13H,6-9,11,14H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 434.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122345139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).