1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione

C21H27FN2O6S — CID 58218205

IUPAC1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
SMILESCC(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H27FN2O6S/c1-15(17-5-6-18(22)19(11-17)30-12-16-3-4-16)13-31(27,28)10-2-9-29-14-24-8-7-20(25)23-21(24)26/h5-8,11,15-16H,2-4,9-10,12-14H2,1H3,(H,23,25,26)
InChIKeyALTDJGVZPTWDAC-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.05
Rot. Bonds12

About 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione

1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218205) has the molecular formula C21H27FN2O6S and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
PubChem CID58218205
Molecular FormulaC21H27FN2O6S
Molecular Weight454.52 g/mol
Exact Mass454.16
IUPAC Name1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
SMILESCC(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H27FN2O6S/c1-15(17-5-6-18(22)19(11-17)30-12-16-3-4-16)13-31(27,28)10-2-9-29-14-24-8-7-20(25)23-21(24)26/h5-8,11,15-16H,2-4,9-10,12-14H2,1H3,(H,23,25,26)
InChIKeyALTDJGVZPTWDAC-UHFFFAOYSA-N
XLogP2.05
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.05
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]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione (CID 58218205) is 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione is 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]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The InChIKey is ALTDJGVZPTWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O6S/c1-15(17-5-6-18(22)19(11-17)30-12-16-3-4-16)13-31(27,28)10-2-9-29-14-24-8-7-20(25)23-21(24)26/h5-8,11,15-16H,2-4,9-10,12-14H2,1H3,(H,23,25,26).
What are the key properties of 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione has a molecular weight of 454.52 g/mol, XLogP of 2.05, 12 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]propylsulfonyl]propoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).