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

C17H20ClFN2OS — CID 136504306

IUPAC2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(C(C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20ClFN2OS/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)
InChIKeyDMGVYRHFDSPCAD-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.91
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 136504306) has the molecular formula C17H20ClFN2OS and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID136504306
Molecular FormulaC17H20ClFN2OS
Molecular Weight354.88 g/mol
Exact Mass354.10
IUPAC Name2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(C(C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20ClFN2OS/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)
InChIKeyDMGVYRHFDSPCAD-UHFFFAOYSA-N
XLogP4.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
2-cyclopentylsulfanyl-4-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 135483891
thio-DABO 3p
CID 135402739
2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135536801
4-[(3-chlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402755

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (CID 136504306) is 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(C(C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is DMGVYRHFDSPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2OS/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-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 354.88 g/mol, XLogP of 4.91, 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-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).