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

C21H20Cl2N2O2S — CID 135438345

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-3-27-15-9-7-14(8-10-15)12-28-21-24-19(13(2)20(26)25-21)11-16-17(22)5-4-6-18(16)23/h4-10H,3,11-12H2,1-2H3,(H,24,25,26)
InChIKeyOUHALYRPVGQDOR-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.67
Rot. Bonds7

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

4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135438345) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135438345
Molecular FormulaC21H20Cl2N2O2S
Molecular Weight435.38 g/mol
Exact Mass434.06
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-3-27-15-9-7-14(8-10-15)12-28-21-24-19(13(2)20(26)25-21)11-16-17(22)5-4-6-18(16)23/h4-10H,3,11-12H2,1-2H3,(H,24,25,26)
InChIKeyOUHALYRPVGQDOR-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Benzyl-5-methyl-2-(3-methoxybenzylthio)pyrimidin-4(3H)-one
CID 136086744
4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465421
4-[(2,6-dichlorophenyl)methyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465422
4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797286
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
2-{[2-(2-chlorophenoxy)ethyl]thio}-6-phenyl-4(3H)-pyrimidinone
CID 135460495
2-{[3-(4-Chloro-3-ethylphenoxy)propyl]thio}-6-methyl-4-pyrimidinol
CID 135414617
4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797262

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135438345) is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is CCOc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is OUHALYRPVGQDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-3-27-15-9-7-14(8-10-15)12-28-21-24-19(13(2)20(26)25-21)11-16-17(22)5-4-6-18(16)23/h4-10H,3,11-12H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 435.38 g/mol, XLogP of 5.67, 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-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135438345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).