2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one

C17H18F2N2OS — CID 135402739

IUPAC2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one
SMILESCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1c(F)cccc1F
InChIInChI=1S/C17H18F2N2OS/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(22)21-17(20-14)23-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,20,21,22)
InChIKeyCHBMGMAGCOPBHF-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.23
Rot. Bonds4

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

2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one (PubChem CID 135402739) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one
PubChem CID135402739
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one
SMILESCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1c(F)cccc1F
InChIInChI=1S/C17H18F2N2OS/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(22)21-17(20-14)23-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,20,21,22)
InChIKeyCHBMGMAGCOPBHF-UHFFFAOYSA-N
XLogP4.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one (CID 135402739) is 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one is CC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1c(F)cccc1F.
What is the InChIKey of 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is CHBMGMAGCOPBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(22)21-17(20-14)23-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,20,21,22).
What are the key properties of 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 336.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).