4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one

C18H20N2O2S — CID 135510339

IUPAC4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(C(=O)c2ccccc2)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C18H20N2O2S/c1-2-14-15(16(21)12-8-4-3-5-9-12)19-18(20-17(14)22)23-13-10-6-7-11-13/h3-5,8-9,13H,2,6-7,10-11H2,1H3,(H,19,20,22)
InChIKeyXSYHRFRJEGIUEL-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.60
Rot. Bonds5

About 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one

4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one (PubChem CID 135510339) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one
PubChem CID135510339
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(C(=O)c2ccccc2)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C18H20N2O2S/c1-2-14-15(16(21)12-8-4-3-5-9-12)19-18(20-17(14)22)23-13-10-6-7-11-13/h3-5,8-9,13H,2,6-7,10-11H2,1H3,(H,19,20,22)
InChIKeyXSYHRFRJEGIUEL-UHFFFAOYSA-N
XLogP3.60
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one (CID 135510339) is 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one is CCc1c(C(=O)c2ccccc2)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is XSYHRFRJEGIUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-14-15(16(21)12-8-4-3-5-9-12)19-18(20-17(14)22)23-13-10-6-7-11-13/h3-5,8-9,13H,2,6-7,10-11H2,1H3,(H,19,20,22).
What are the key properties of 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one?
4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 328.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135510339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).