4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine

C13H18F3N3O3S — CID 129356368

IUPAC4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
SMILESCc1cc(C)nc(O[C@@H]2CCN(S(=O)(=O)CCC(F)(F)F)C2)n1
InChIInChI=1S/C13H18F3N3O3S/c1-9-7-10(2)18-12(17-9)22-11-3-5-19(8-11)23(20,21)6-4-13(14,15)16/h7,11H,3-6,8H2,1-2H3/t11-/m1/s1
InChIKeyXVWORMBYDQRJLE-LLVKDONJSA-N
MW353.37 g/mol
LogP1.83
Rot. Bonds5

About 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine

4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine (PubChem CID 129356368) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
PubChem CID129356368
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Name4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
SMILESCc1cc(C)nc(O[C@@H]2CCN(S(=O)(=O)CCC(F)(F)F)C2)n1
InChIInChI=1S/C13H18F3N3O3S/c1-9-7-10(2)18-12(17-9)22-11-3-5-19(8-11)23(20,21)6-4-13(14,15)16/h7,11H,3-6,8H2,1-2H3/t11-/m1/s1
InChIKeyXVWORMBYDQRJLE-LLVKDONJSA-N
XLogP1.83
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine with MolForge

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Related Compounds

4-Methylsulfonyl-3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 110258062
4,6-Dimethyl-2-((1-((3,3,3-trifluoropropyl)sulfonyl)pyrrolidin-3-yl)oxy)pyrimidine
CID 119100370
2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 129355518
2-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 164630886
4-[4-[Fluoro(methylsulfonyl)methyl]-6-methylpyrimidin-2-yl]morpholine
CID 145100395
1-(3-((4,6-Dimethylpyrimidin-2-yl)oxy)pyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 121017584
4,6-Dimethyl-2-((1-((3,3,3-trifluoropropyl)sulfonyl)piperidin-3-yl)oxy)pyrimidine
CID 122258222
3,3,3-trifluoro-N-((6-methyl-2-morpholinopyrimidin-4-yl)methyl)propane-1-sulfonamide
CID 122353871
4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
CID 129356369
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129356491
1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129356492
1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-sulfonamide
CID 136522202

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The IUPAC name of 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine (CID 129356368) is 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine is Cc1cc(C)nc(O[C@@H]2CCN(S(=O)(=O)CCC(F)(F)F)C2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The InChIKey is XVWORMBYDQRJLE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c1-9-7-10(2)18-12(17-9)22-11-3-5-19(8-11)23(20,21)6-4-13(14,15)16/h7,11H,3-6,8H2,1-2H3/t11-/m1/s1.
What are the key properties of 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine has a molecular weight of 353.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine is sourced from PubChem (CID 129356368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).