2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

C20H15ClF2N2O2S — CID 135797260

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C20H15ClF2N2O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)24-20(25-19(11)27)28-10-18(26)12-5-7-13(21)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27)
InChIKeyZVFUAYJOGXMMNP-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.58
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135797260) has the molecular formula C20H15ClF2N2O2S and a molecular weight of 420.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135797260
Molecular FormulaC20H15ClF2N2O2S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C20H15ClF2N2O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)24-20(25-19(11)27)28-10-18(26)12-5-7-13(21)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27)
InChIKeyZVFUAYJOGXMMNP-UHFFFAOYSA-N
XLogP4.58
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949031
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135424676
4(3H)-Pyrimidinone, 6-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-fluorophenylmethyl)thio]-
CID 135425225
2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-methyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446852
2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-ethyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446858
2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-isopropyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446864
4-[(2,6-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465417
4-benzyl-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135869732
6-Benzyl-5-ethyl-2-[(phenylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135869733
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-(1-methyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-1H-pyrimidin-4-one
CID 18470267

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135797260) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is ZVFUAYJOGXMMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)24-20(25-19(11)27)28-10-18(26)12-5-7-13(21)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 420.87 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).