2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C12H18N4O2S — CID 29022062

IUPAC2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSCCO)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4O2S/c17-8-9-19-10-11(18)15-4-6-16(7-5-15)12-13-2-1-3-14-12/h1-3,17H,4-10H2
InChIKeyZHJAGPQBKDLFRR-UHFFFAOYSA-N
MW282.37 g/mol
LogP-0.15
Rot. Bonds5

About 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 29022062) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID29022062
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSCCO)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4O2S/c17-8-9-19-10-11(18)15-4-6-16(7-5-15)12-13-2-1-3-14-12/h1-3,17H,4-10H2
InChIKeyZHJAGPQBKDLFRR-UHFFFAOYSA-N
XLogP-0.15
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-N-phenylacetamide
CID 39075960
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9200850
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17446060
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999
3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 29022062) is 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CSCCO)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZHJAGPQBKDLFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c17-8-9-19-10-11(18)15-4-6-16(7-5-15)12-13-2-1-3-14-12/h1-3,17H,4-10H2.
What are the key properties of 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 282.37 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 29022062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).