5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C13H13FN2OS — CID 18768448

IUPAC5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C13H13FN2OS/c1-2-10-7-15-13(16-12(10)17)18-8-9-3-5-11(14)6-4-9/h3-7H,2,8H2,1H3,(H,15,16,17)
InChIKeyAXJIBYZCYXWYIW-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.76
Rot. Bonds4

About 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 18768448) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID18768448
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C13H13FN2OS/c1-2-10-7-15-13(16-12(10)17)18-8-9-3-5-11(14)6-4-9/h3-7H,2,8H2,1H3,(H,15,16,17)
InChIKeyAXJIBYZCYXWYIW-UHFFFAOYSA-N
XLogP2.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
ST50189370
CID 135412240
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
2-{[(E)-2-phenylvinyl]thio}pyrimidin-4(3H)-one
CID 746485
5-(1-Methyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-2-(8-phenyl-octylsulfanyl)-1H-pyrimidin-4-one
CID 18470283
6-(2,6-Difluorophenylmethyl)-3,4-dihydro-5-methyl-2-(methylthio)pyrimidin-4(3H)-one
CID 135402788
2-[(4-Fluorobenzyl)sulfanyl]-5,6,7,8-tetrahydroquinazolin-4-ol
CID 135546848
2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-propan-2-yl-1H-pyrimidine-5-carbonitrile
CID 135907782
2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 140898903
2-[(2-phenylethyl)thio]-4(3H)-pyrimidinone
CID 1177403

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 18768448) is 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is CCc1cnc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is AXJIBYZCYXWYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-2-10-7-15-13(16-12(10)17)18-8-9-3-5-11(14)6-4-9/h3-7H,2,8H2,1H3,(H,15,16,17).
What are the key properties of 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 264.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 18768448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).