1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione

C22H27FN2O5S — CID 58218305

IUPAC1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H27FN2O5S/c1-16(18-7-8-19(23)20(13-18)30-14-17-5-6-17)15-31(28,29)12-4-2-3-10-25-11-9-21(26)24-22(25)27/h2-3,7-9,11,13,16-17H,4-6,10,12,14-15H2,1H3,(H,24,26,27)/b3-2+/t16-/m0/s1
InChIKeyOUDSWQROXJFJTR-KZSQQDEKSA-N
MW450.53 g/mol
LogP2.63
Rot. Bonds11

About 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione

1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione (PubChem CID 58218305) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione
PubChem CID58218305
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H27FN2O5S/c1-16(18-7-8-19(23)20(13-18)30-14-17-5-6-17)15-31(28,29)12-4-2-3-10-25-11-9-21(26)24-22(25)27/h2-3,7-9,11,13,16-17H,4-6,10,12,14-15H2,1H3,(H,24,26,27)/b3-2+/t16-/m0/s1
InChIKeyOUDSWQROXJFJTR-KZSQQDEKSA-N
XLogP2.63
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione (CID 58218305) is 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione is C[C@@H](CS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione?
The InChIKey is OUDSWQROXJFJTR-KZSQQDEKSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-16(18-7-8-19(23)20(13-18)30-14-17-5-6-17)15-31(28,29)12-4-2-3-10-25-11-9-21(26)24-22(25)27/h2-3,7-9,11,13,16-17H,4-6,10,12,14-15H2,1H3,(H,24,26,27)/b3-2+/t16-/m0/s1.
What are the key properties of 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione?
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione has a molecular weight of 450.53 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).