2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one

C18H22F2N2OS — CID 136624358

IUPAC2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(C(C)c2c(F)cccc2F)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C18H22F2N2OS/c1-5-10(3)24-18-21-16(12(6-2)17(23)22-18)11(4)15-13(19)8-7-9-14(15)20/h7-11H,5-6H2,1-4H3,(H,21,22,23)
InChIKeyMLMDHCXMTSRTJR-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.65
Rot. Bonds6

About 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 136624358) has the molecular formula C18H22F2N2OS and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one
PubChem CID136624358
Molecular FormulaC18H22F2N2OS
Molecular Weight352.45 g/mol
Exact Mass352.14
IUPAC Name2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(C(C)c2c(F)cccc2F)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C18H22F2N2OS/c1-5-10(3)24-18-21-16(12(6-2)17(23)22-18)11(4)15-13(19)8-7-9-14(15)20/h7-11H,5-6H2,1-4H3,(H,21,22,23)
InChIKeyMLMDHCXMTSRTJR-UHFFFAOYSA-N
XLogP4.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[1-(2,6-difluorophenyl)ethyl]-2-(dimethylamino)-5-ethyl-1H-pyrimidin-6-one
CID 135771930
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402750
4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136504304
6-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 24749495
4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
CID 136504305
4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one
CID 135511185
2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 135955699
4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402793
4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
CID 136624351
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 136620694

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one (CID 136624358) is 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one is CCc1c(C(C)c2c(F)cccc2F)nc(SC(C)CC)[nH]c1=O.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is MLMDHCXMTSRTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2OS/c1-5-10(3)24-18-21-16(12(6-2)17(23)22-18)11(4)15-13(19)8-7-9-14(15)20/h7-11H,5-6H2,1-4H3,(H,21,22,23).
What are the key properties of 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 352.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136624358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).