4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C13H13FN2OS — CID 135561627

IUPAC4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cccc(F)c2)n1
InChIInChI=1S/C13H13FN2OS/c1-2-11-7-12(17)16-13(15-11)18-8-9-4-3-5-10(14)6-9/h3-7H,2,8H2,1H3,(H,15,16,17)
InChIKeyCUEZNDIOPHIVJC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.76
Rot. Bonds4

About 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135561627) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135561627
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cccc(F)c2)n1
InChIInChI=1S/C13H13FN2OS/c1-2-11-7-12(17)16-13(15-11)18-8-9-4-3-5-10(14)6-9/h3-7H,2,8H2,1H3,(H,15,16,17)
InChIKeyCUEZNDIOPHIVJC-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-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 135561611
2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686222
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7237295
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553
4-ethyl-2-[(2-methylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136702231
2-[(3-methoxyphenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136687143
N-(2,6-dimethylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615809
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
CID 136615773

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135561627) is 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCc2cccc(F)c2)n1.
What is the InChIKey of 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is CUEZNDIOPHIVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-2-11-7-12(17)16-13(15-11)18-8-9-4-3-5-10(14)6-9/h3-7H,2,8H2,1H3,(H,15,16,17).
What are the key properties of 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-ethyl-2-[(3-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 4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135561627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).