1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione

C22H24N2O5S — CID 58218119

IUPAC1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)CC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H24N2O5S/c25-21-12-13-24(22(26)23-21)17-29-14-7-15-30(27,28)16-20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-13,20H,7,14-17H2,(H,23,25,26)
InChIKeyIEEYRHWGGQRLPM-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.15
Rot. Bonds10

About 1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione

1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218119) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione
PubChem CID58218119
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)CC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H24N2O5S/c25-21-12-13-24(22(26)23-21)17-29-14-7-15-30(27,28)16-20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-13,20H,7,14-17H2,(H,23,25,26)
InChIKeyIEEYRHWGGQRLPM-UHFFFAOYSA-N
XLogP2.15
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.15
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-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione (CID 58218119) is 1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione is O=c1ccn(COCCCS(=O)(=O)CC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione?
The InChIKey is IEEYRHWGGQRLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c25-21-12-13-24(22(26)23-21)17-29-14-7-15-30(27,28)16-20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-13,20H,7,14-17H2,(H,23,25,26).
What are the key properties of 1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione?
1-[3-(2,2-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione has a molecular weight of 428.51 g/mol, XLogP of 2.15, 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-diphenylethylsulfonyl)propoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).