5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione

C13H13FN2O3S — CID 171988633

IUPAC5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCSc2ccccc2)cc1F
InChIInChI=1S/C13H13FN2O3S/c14-11-8-16(13(18)15-12(11)17)9-19-6-7-20-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,17,18)
InChIKeyBQYFEWVVCNDKPK-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.44
Rot. Bonds6

About 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione

5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione (PubChem CID 171988633) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
PubChem CID171988633
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCSc2ccccc2)cc1F
InChIInChI=1S/C13H13FN2O3S/c14-11-8-16(13(18)15-12(11)17)9-19-6-7-20-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,17,18)
InChIKeyBQYFEWVVCNDKPK-UHFFFAOYSA-N
XLogP1.44
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione 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-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione (CID 171988633) is 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(COCCSc2ccccc2)cc1F.
What is the InChIKey of 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is BQYFEWVVCNDKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c14-11-8-16(13(18)15-12(11)17)9-19-6-7-20-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,17,18).
What are the key properties of 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione?
5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 296.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 171988633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).