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

C17H20F2N2OS — CID 135402742

IUPAC2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20F2N2OS/c1-5-9(2)23-17-20-15(11(4)16(22)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,5H2,1-4H3,(H,20,21,22)
InChIKeyQIUAPKYBHDKVCU-UHFFFAOYSA-N
MW338.42 g/mol
LogP4.40
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402742) has the molecular formula C17H20F2N2OS and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135402742
Molecular FormulaC17H20F2N2OS
Molecular Weight338.42 g/mol
Exact Mass338.13
IUPAC Name2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20F2N2OS/c1-5-9(2)23-17-20-15(11(4)16(22)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,5H2,1-4H3,(H,20,21,22)
InChIKeyQIUAPKYBHDKVCU-UHFFFAOYSA-N
XLogP4.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
5-isopropyl-2-((methylthiomethyl)thio)-6-(benzyl)pyrimidin-4(1H)-one
CID 135484529
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (CID 135402742) is 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is QIUAPKYBHDKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2OS/c1-5-9(2)23-17-20-15(11(4)16(22)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,5H2,1-4H3,(H,20,21,22).
What are the key properties of 2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 338.42 g/mol, XLogP of 4.40, 5 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).