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

C20H19FN2OS — CID 23395753

IUPAC5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one
SMILESCCn1cc(Cc2ccccc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C20H19FN2OS/c1-2-23-13-17(12-15-6-4-3-5-7-15)19(24)22-20(23)25-14-16-8-10-18(21)11-9-16/h3-11,13H,2,12,14H2,1H3
InChIKeyAXZDFLBTXFOBOS-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.29
Rot. Bonds6

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

5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one (PubChem CID 23395753) has the molecular formula C20H19FN2OS and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one
PubChem CID23395753
Molecular FormulaC20H19FN2OS
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC Name5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one
SMILESCCn1cc(Cc2ccccc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C20H19FN2OS/c1-2-23-13-17(12-15-6-4-3-5-7-15)19(24)22-20(23)25-14-16-8-10-18(21)11-9-16/h3-11,13H,2,12,14H2,1H3
InChIKeyAXZDFLBTXFOBOS-UHFFFAOYSA-N
XLogP4.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one?
The IUPAC name of 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one (CID 23395753) is 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one.
What is the SMILES notation for 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one?
The canonical SMILES for 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one is CCn1cc(Cc2ccccc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one?
The InChIKey is AXZDFLBTXFOBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS/c1-2-23-13-17(12-15-6-4-3-5-7-15)19(24)22-20(23)25-14-16-8-10-18(21)11-9-16/h3-11,13H,2,12,14H2,1H3.
What are the key properties of 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one?
5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one has a molecular weight of 354.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one is sourced from PubChem (CID 23395753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).