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

C16H18ClFN2OS — CID 136504301

IUPAC2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(C(C)c2c(F)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C16H18ClFN2OS/c1-4-9(2)22-16-19-13(8-14(21)20-16)10(3)15-11(17)6-5-7-12(15)18/h5-10H,4H2,1-3H3,(H,19,20,21)
InChIKeyUCGXJMVVNWCIMH-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.60
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one (PubChem CID 136504301) has the molecular formula C16H18ClFN2OS and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one
PubChem CID136504301
Molecular FormulaC16H18ClFN2OS
Molecular Weight340.85 g/mol
Exact Mass340.08
IUPAC Name2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(C(C)c2c(F)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C16H18ClFN2OS/c1-4-9(2)22-16-19-13(8-14(21)20-16)10(3)15-11(17)6-5-7-12(15)18/h5-10H,4H2,1-3H3,(H,19,20,21)
InChIKeyUCGXJMVVNWCIMH-UHFFFAOYSA-N
XLogP4.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
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
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
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
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-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
CID 135402745
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one (CID 136504301) is 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(C(C)c2c(F)cccc2Cl)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is UCGXJMVVNWCIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2OS/c1-4-9(2)22-16-19-13(8-14(21)20-16)10(3)15-11(17)6-5-7-12(15)18/h5-10H,4H2,1-3H3,(H,19,20,21).
What are the key properties of 2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 340.85 g/mol, XLogP of 4.60, 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 136504301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).