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

C22H29FN2O6S — CID 58218136

IUPAC1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC(C)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H29FN2O6S/c1-22(2,17-6-7-18(23)19(12-17)31-13-16-4-5-16)14-32(28,29)11-3-10-30-15-25-9-8-20(26)24-21(25)27/h6-9,12,16H,3-5,10-11,13-15H2,1-2H3,(H,24,26,27)
InChIKeyZAEDPJIWZKKSTE-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.22
Rot. Bonds12

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

1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218136) has the molecular formula C22H29FN2O6S and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218136
Molecular FormulaC22H29FN2O6S
Molecular Weight468.55 g/mol
Exact Mass468.17
IUPAC Name1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC(C)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H29FN2O6S/c1-22(2,17-6-7-18(23)19(12-17)31-13-16-4-5-16)14-32(28,29)11-3-10-30-15-25-9-8-20(26)24-21(25)27/h6-9,12,16H,3-5,10-11,13-15H2,1-2H3,(H,24,26,27)
InChIKeyZAEDPJIWZKKSTE-UHFFFAOYSA-N
XLogP2.22
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.22
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-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218136) is 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is CC(C)(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-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is ZAEDPJIWZKKSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O6S/c1-22(2,17-6-7-18(23)19(12-17)31-13-16-4-5-16)14-32(28,29)11-3-10-30-15-25-9-8-20(26)24-21(25)27/h6-9,12,16H,3-5,10-11,13-15H2,1-2H3,(H,24,26,27).
What are the key properties of 1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 468.55 g/mol, XLogP of 2.22, 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]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).