1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione

C22H22F2N2O5S — CID 58218216

IUPAC1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C22H22F2N2O5S/c23-18-6-2-16(3-7-18)20(17-4-8-19(24)9-5-17)14-32(29,30)13-1-12-31-15-26-11-10-21(27)25-22(26)28/h2-11,20H,1,12-15H2,(H,25,27,28)
InChIKeyDVTDIINIKRVCOJ-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.43
Rot. Bonds10

About 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione

1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218216) has the molecular formula C22H22F2N2O5S and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
PubChem CID58218216
Molecular FormulaC22H22F2N2O5S
Molecular Weight464.49 g/mol
Exact Mass464.12
IUPAC Name1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C22H22F2N2O5S/c23-18-6-2-16(3-7-18)20(17-4-8-19(24)9-5-17)14-32(29,30)13-1-12-31-15-26-11-10-21(27)25-22(26)28/h2-11,20H,1,12-15H2,(H,25,27,28)
InChIKeyDVTDIINIKRVCOJ-UHFFFAOYSA-N
XLogP2.43
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.43
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-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione (CID 58218216) is 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione is O=c1ccn(COCCCS(=O)(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The InChIKey is DVTDIINIKRVCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O5S/c23-18-6-2-16(3-7-18)20(17-4-8-19(24)9-5-17)14-32(29,30)13-1-12-31-15-26-11-10-21(27)25-22(26)28/h2-11,20H,1,12-15H2,(H,25,27,28).
What are the key properties of 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione has a molecular weight of 464.49 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-bis(4-fluorophenyl)ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).