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

C13H18F3N3O3S — CID 129356369

IUPAC4,6-dimethyl-2-[(3S)-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-/m0/s1
InChIKeyXVWORMBYDQRJLE-NSHDSACASA-N
MW353.37 g/mol
LogP1.83
Rot. Bonds5

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

4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine (PubChem CID 129356369) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
PubChem CID129356369
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Name4,6-dimethyl-2-[(3S)-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-/m0/s1
InChIKeyXVWORMBYDQRJLE-NSHDSACASA-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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The IUPAC name of 4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine (CID 129356369) is 4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[(3S)-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-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The InChIKey is XVWORMBYDQRJLE-NSHDSACASA-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-/m0/s1.
What are the key properties of 4,6-dimethyl-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
4,6-dimethyl-2-[(3S)-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-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine is sourced from PubChem (CID 129356369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).