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

C24H33FN2O6S — CID 58218259

IUPAC1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCCC(CC)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H33FN2O6S/c1-3-24(4-2,19-8-9-20(25)21(14-19)33-15-18-6-7-18)16-34(30,31)13-5-12-32-17-27-11-10-22(28)26-23(27)29/h8-11,14,18H,3-7,12-13,15-17H2,1-2H3,(H,26,28,29)
InChIKeyGHDRMNAESMEYEL-UHFFFAOYSA-N
MW496.60 g/mol
LogP3.00
Rot. Bonds14

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

1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218259) has the molecular formula C24H33FN2O6S and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218259
Molecular FormulaC24H33FN2O6S
Molecular Weight496.60 g/mol
Exact Mass496.20
IUPAC Name1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCCC(CC)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H33FN2O6S/c1-3-24(4-2,19-8-9-20(25)21(14-19)33-15-18-6-7-18)16-34(30,31)13-5-12-32-17-27-11-10-22(28)26-23(27)29/h8-11,14,18H,3-7,12-13,15-17H2,1-2H3,(H,26,28,29)
InChIKeyGHDRMNAESMEYEL-UHFFFAOYSA-N
XLogP3.00
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218259) is 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is CCC(CC)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is GHDRMNAESMEYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O6S/c1-3-24(4-2,19-8-9-20(25)21(14-19)33-15-18-6-7-18)16-34(30,31)13-5-12-32-17-27-11-10-22(28)26-23(27)29/h8-11,14,18H,3-7,12-13,15-17H2,1-2H3,(H,26,28,29).
What are the key properties of 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 496.60 g/mol, XLogP of 3.00, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-ethylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).