1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

C22H23FN2O5S — CID 58218118

IUPAC1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)CC(c2ccccc2)c2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C22H23FN2O5S/c23-19-9-4-8-18(14-19)20(17-6-2-1-3-7-17)15-31(28,29)13-5-12-30-16-25-11-10-21(26)24-22(25)27/h1-4,6-11,14,20H,5,12-13,15-16H2,(H,24,26,27)
InChIKeyBCRBLOFKAYPUHC-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.29
Rot. Bonds10

About 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218118) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218118
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)CC(c2ccccc2)c2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C22H23FN2O5S/c23-19-9-4-8-18(14-19)20(17-6-2-1-3-7-17)15-31(28,29)13-5-12-30-16-25-11-10-21(26)24-22(25)27/h1-4,6-11,14,20H,5,12-13,15-16H2,(H,24,26,27)
InChIKeyBCRBLOFKAYPUHC-UHFFFAOYSA-N
XLogP2.29
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218118) is 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is O=c1ccn(COCCCS(=O)(=O)CC(c2ccccc2)c2cccc(F)c2)c(=O)[nH]1.
What is the InChIKey of 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is BCRBLOFKAYPUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c23-19-9-4-8-18(14-19)20(17-6-2-1-3-7-17)15-31(28,29)13-5-12-30-16-25-11-10-21(26)24-22(25)27/h1-4,6-11,14,20H,5,12-13,15-16H2,(H,24,26,27).
What are the key properties of 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 446.50 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluorophenyl)-2-phenylethyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).