4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one

C21H20Cl2N2O2S — CID 135465421

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-13-19(12-16-17(22)4-3-5-18(16)23)24-21(25-20(13)26)28-11-10-14-6-8-15(27-2)9-7-14/h3-9H,10-12H2,1-2H3,(H,24,25,26)
InChIKeyORELRFFGBJCJFE-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.32
Rot. Bonds7

About 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135465421) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135465421
Molecular FormulaC21H20Cl2N2O2S
Molecular Weight435.38 g/mol
Exact Mass434.06
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-13-19(12-16-17(22)4-3-5-18(16)23)24-21(25-20(13)26)28-11-10-14-6-8-15(27-2)9-7-14/h3-9H,10-12H2,1-2H3,(H,24,25,26)
InChIKeyORELRFFGBJCJFE-UHFFFAOYSA-N
XLogP5.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465422
4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797267
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797268
6-Benzyl-5-methyl-2-(3-methoxybenzylthio)pyrimidin-4(3H)-one
CID 136086744
4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797262
4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797286
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797293
4-[1-(2,6-dichlorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797335
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135797342
4-[(2,6-dichlorophenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949019
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949032
2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155526123

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135465421) is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is ORELRFFGBJCJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-13-19(12-16-17(22)4-3-5-18(16)23)24-21(25-20(13)26)28-11-10-14-6-8-15(27-2)9-7-14/h3-9H,10-12H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 435.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135465421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).