2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone

C13H14Cl2N2O2S — CID 134118294

IUPAC2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone
SMILESCSC1=NCCCN1C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O2S/c1-20-13-16-5-2-6-17(13)12(18)8-19-11-4-3-9(14)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyVMMPPFKCKWEHLW-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.32
Rot. Bonds3

About 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone

2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone (PubChem CID 134118294) has the molecular formula C13H14Cl2N2O2S and a molecular weight of 333.24 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone
PubChem CID134118294
Molecular FormulaC13H14Cl2N2O2S
Molecular Weight333.24 g/mol
Exact Mass332.02
IUPAC Name2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone
SMILESCSC1=NCCCN1C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O2S/c1-20-13-16-5-2-6-17(13)12(18)8-19-11-4-3-9(14)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyVMMPPFKCKWEHLW-UHFFFAOYSA-N
XLogP3.32
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 3678999
2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4181103
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone
CID 4178401
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
2-(2,4-dichlorophenoxy)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 110830692
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
2-(2,4-dichlorophenoxy)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone
CID 110739797
2-(2,4-dichlorophenoxy)-1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]ethanone
CID 97127081

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone (CID 134118294) is 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone is CSC1=NCCCN1C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone?
The InChIKey is VMMPPFKCKWEHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2S/c1-20-13-16-5-2-6-17(13)12(18)8-19-11-4-3-9(14)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone?
2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone has a molecular weight of 333.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone is sourced from PubChem (CID 134118294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).