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

C18H21ClN4OS — CID 120739904

IUPAC1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCNCC2c2ccccc2Cl)n1
InChIInChI=1S/C18H21ClN4OS/c1-12-9-13(2)22-18(21-12)25-11-17(24)23-8-7-20-10-16(23)14-5-3-4-6-15(14)19/h3-6,9,16,20H,7-8,10-11H2,1-2H3
InChIKeyJKEXFJKNYPMQEK-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.01
Rot. Bonds4

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

1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 120739904) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID120739904
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCNCC2c2ccccc2Cl)n1
InChIInChI=1S/C18H21ClN4OS/c1-12-9-13(2)22-18(21-12)25-11-17(24)23-8-7-20-10-16(23)14-5-3-4-6-15(14)19/h3-6,9,16,20H,7-8,10-11H2,1-2H3
InChIKeyJKEXFJKNYPMQEK-UHFFFAOYSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chlorophenyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
CID 120739005
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 120738810
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 120739824
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 120739908
[2-(2-chlorophenyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 120738157
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone;hydrochloride
CID 120738843
N-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 120739448
2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride
CID 120739215
5-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 137047146
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 120739904) is 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCNCC2c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is JKEXFJKNYPMQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c1-12-9-13(2)22-18(21-12)25-11-17(24)23-8-7-20-10-16(23)14-5-3-4-6-15(14)19/h3-6,9,16,20H,7-8,10-11H2,1-2H3.
What are the key properties of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 376.91 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 120739904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).