2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine

C12H19N3O3S — CID 129355518

IUPAC2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
SMILESCCS(=O)(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1
InChIInChI=1S/C12H19N3O3S/c1-4-19(16,17)15-6-5-11(8-15)18-12-13-9(2)7-10(3)14-12/h7,11H,4-6,8H2,1-3H3/t11-/m0/s1
InChIKeyJRNREQYXBYTBKK-NSHDSACASA-N
MW285.37 g/mol
LogP0.90
Rot. Bonds4

About 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine

2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine (PubChem CID 129355518) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
PubChem CID129355518
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
SMILESCCS(=O)(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1
InChIInChI=1S/C12H19N3O3S/c1-4-19(16,17)15-6-5-11(8-15)18-12-13-9(2)7-10(3)14-12/h7,11H,4-6,8H2,1-3H3/t11-/m0/s1
InChIKeyJRNREQYXBYTBKK-NSHDSACASA-N
XLogP0.90
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine (CID 129355518) is 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine is CCS(=O)(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1.
What is the InChIKey of 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine?
The InChIKey is JRNREQYXBYTBKK-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-19(16,17)15-6-5-11(8-15)18-12-13-9(2)7-10(3)14-12/h7,11H,4-6,8H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine?
2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine has a molecular weight of 285.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine is sourced from PubChem (CID 129355518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).