2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C21H22Cl2N6O2 — CID 122345328

IUPAC2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)ncn2)c1C
InChIInChI=1S/C21H22Cl2N6O2/c1-14-15(2)29(13-26-14)20-10-19(24-12-25-20)27-5-7-28(8-6-27)21(30)11-31-18-4-3-16(22)9-17(18)23/h3-4,9-10,12-13H,5-8,11H2,1-2H3
InChIKeyMDEQHJCIYNFVQL-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.31
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122345328) has the molecular formula C21H22Cl2N6O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122345328
Molecular FormulaC21H22Cl2N6O2
Molecular Weight461.35 g/mol
Exact Mass460.12
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)ncn2)c1C
InChIInChI=1S/C21H22Cl2N6O2/c1-14-15(2)29(13-26-14)20-10-19(24-12-25-20)27-5-7-28(8-6-27)21(30)11-31-18-4-3-16(22)9-17(18)23/h3-4,9-10,12-13H,5-8,11H2,1-2H3
InChIKeyMDEQHJCIYNFVQL-UHFFFAOYSA-N
XLogP3.31
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 122345316
2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349361
2-(2,4-dichlorophenoxy)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 60603145
2-(2,4-dichlorophenoxy)-1-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]ethanone
CID 16883357
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
[1-(4-chlorophenyl)cyclopentyl]-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345425
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 122345433
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
6-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110420694
N-(2-chlorophenyl)-4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 122345347
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122345328) is 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ncn(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)ncn2)c1C.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is MDEQHJCIYNFVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O2/c1-14-15(2)29(13-26-14)20-10-19(24-12-25-20)27-5-7-28(8-6-27)21(30)11-31-18-4-3-16(22)9-17(18)23/h3-4,9-10,12-13H,5-8,11H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 461.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122345328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).