2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one

C18H20F2N2O2S — CID 155535478

IUPAC2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOC(c1nc(SC2CCCC2)[nH]c(=O)c1C)c1c(F)cccc1F
InChIInChI=1S/C18H20F2N2O2S/c1-10-15(16(24-2)14-12(19)8-5-9-13(14)20)21-18(22-17(10)23)25-11-6-3-4-7-11/h5,8-9,11,16H,3-4,6-7H2,1-2H3,(H,21,22,23)
InChIKeyVCFFBUKIYAGPRV-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.13
Rot. Bonds5

About 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one

2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 155535478) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID155535478
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOC(c1nc(SC2CCCC2)[nH]c(=O)c1C)c1c(F)cccc1F
InChIInChI=1S/C18H20F2N2O2S/c1-10-15(16(24-2)14-12(19)8-5-9-13(14)20)21-18(22-17(10)23)25-11-6-3-4-7-11/h5,8-9,11,16H,3-4,6-7H2,1-2H3,(H,21,22,23)
InChIKeyVCFFBUKIYAGPRV-UHFFFAOYSA-N
XLogP4.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one (CID 155535478) is 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one is COC(c1nc(SC2CCCC2)[nH]c(=O)c1C)c1c(F)cccc1F.
What is the InChIKey of 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is VCFFBUKIYAGPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-10-15(16(24-2)14-12(19)8-5-9-13(14)20)21-18(22-17(10)23)25-11-6-3-4-7-11/h5,8-9,11,16H,3-4,6-7H2,1-2H3,(H,21,22,23).
What are the key properties of 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 366.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 155535478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).