4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine

C18H20FN3O5S — CID 124891195

About 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine

4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine (PubChem CID 124891195) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine
• PubChem CID: 124891195
• Molecular Formula: C18H20FN3O5S
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.11
• IUPAC Name: 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine
• SMILES: CCc1ncnc(O[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)c1F
• InChI: InChI=1S/C18H20FN3O5S/c1-2-14-17(19)18(21-11-20-14)27-12-5-6-22(10-12)28(23,24)13-3-4-15-16(9-13)26-8-7-25-15/h3-4,9,11-12H,2,5-8,10H2,1H3/t12-/m0/s1
• InChIKey: AYVZIUBDQYZUEP-LBPRGKRZSA-N
• XLogP: 1.79
• TPSA: 90.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine?

The IUPAC name of 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine (CID 124891195) is 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine.

What is the SMILES notation for 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine?

The canonical SMILES for 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine is CCc1ncnc(O[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)c1F.

What is the InChIKey of 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine?

The InChIKey is AYVZIUBDQYZUEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-2-14-17(19)18(21-11-20-14)27-12-5-6-22(10-12)28(23,24)13-3-4-15-16(9-13)26-8-7-25-15/h3-4,9,11-12H,2,5-8,10H2,1H3/t12-/m0/s1.

What are the key properties of 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine?

4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine has a molecular weight of 409.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine is sourced from PubChem (CID 124891195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).