1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

C18H24N2O5S — CID 58218177

IUPAC1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCCC(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H24N2O5S/c1-2-15(16-7-4-3-5-8-16)13-26(23,24)12-6-11-25-14-20-10-9-17(21)19-18(20)22/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,19,21,22)
InChIKeyDSLFAEOWNYDMJD-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.51
Rot. Bonds10

About 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218177) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218177
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCCC(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H24N2O5S/c1-2-15(16-7-4-3-5-8-16)13-26(23,24)12-6-11-25-14-20-10-9-17(21)19-18(20)22/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,19,21,22)
InChIKeyDSLFAEOWNYDMJD-UHFFFAOYSA-N
XLogP1.51
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]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 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218177) is 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is CCC(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is DSLFAEOWNYDMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-2-15(16-7-4-3-5-8-16)13-26(23,24)12-6-11-25-14-20-10-9-17(21)19-18(20)22/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,19,21,22).
What are the key properties of 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 380.47 g/mol, XLogP of 1.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).