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

C16H18ClFN2OS — CID 136504304

IUPAC4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O
InChIInChI=1S/C16H18ClFN2OS/c1-8(2)22-16-19-14(10(4)15(21)20-16)9(3)13-11(17)6-5-7-12(13)18/h5-9H,1-4H3,(H,19,20,21)
InChIKeyYZRRSDVUHWWGGO-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.52
Rot. Bonds4

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

4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136504304) has the molecular formula C16H18ClFN2OS and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID136504304
Molecular FormulaC16H18ClFN2OS
Molecular Weight340.85 g/mol
Exact Mass340.08
IUPAC Name4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O
InChIInChI=1S/C16H18ClFN2OS/c1-8(2)22-16-19-14(10(4)15(21)20-16)9(3)13-11(17)6-5-7-12(13)18/h5-9H,1-4H3,(H,19,20,21)
InChIKeyYZRRSDVUHWWGGO-UHFFFAOYSA-N
XLogP4.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 136504304) is 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O.
What is the InChIKey of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is YZRRSDVUHWWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2OS/c1-8(2)22-16-19-14(10(4)15(21)20-16)9(3)13-11(17)6-5-7-12(13)18/h5-9H,1-4H3,(H,19,20,21).
What are the key properties of 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 340.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).