1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C20H25ClN4O2S — CID 33323329

IUPAC1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCN(CCOc3ccccc3Cl)CC2)n1
InChIInChI=1S/C20H25ClN4O2S/c1-15-13-16(2)23-20(22-15)28-14-19(26)25-9-7-24(8-10-25)11-12-27-18-6-4-3-5-17(18)21/h3-6,13H,7-12,14H2,1-2H3
InChIKeyOUCJVKICAGNONC-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.06
Rot. Bonds7

About 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 33323329) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID33323329
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCN(CCOc3ccccc3Cl)CC2)n1
InChIInChI=1S/C20H25ClN4O2S/c1-15-13-16(2)23-20(22-15)28-14-19(26)25-9-7-24(8-10-25)11-12-27-18-6-4-3-5-17(18)21/h3-6,13H,7-12,14H2,1-2H3
InChIKeyOUCJVKICAGNONC-UHFFFAOYSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone with MolForge

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Related Compounds

3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
2-(2-chlorophenoxy)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 55361413
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55830155
3-[3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 55490587
(5-bromo-3-methylfuran-2-yl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 55776048
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 33324195

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 33323329) is 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCN(CCOc3ccccc3Cl)CC2)n1.
What is the InChIKey of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is OUCJVKICAGNONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-15-13-16(2)23-20(22-15)28-14-19(26)25-9-7-24(8-10-25)11-12-27-18-6-4-3-5-17(18)21/h3-6,13H,7-12,14H2,1-2H3.
What are the key properties of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 420.97 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 33323329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).