methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate

C19H20F3N3O2S — CID 169320001

IUPACmethyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCC(CSc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C19H20F3N3O2S/c1-12-9-15(17(26)27-2)24-18(23-12)25-8-7-13(10-25)11-28-16-6-4-3-5-14(16)19(20,21)22/h3-6,9,13H,7-8,10-11H2,1-2H3
InChIKeyWIDJLUNLPLTBIG-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.21
Rot. Bonds5

About methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate

methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 169320001) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate
PubChem CID169320001
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Namemethyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCC(CSc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C19H20F3N3O2S/c1-12-9-15(17(26)27-2)24-18(23-12)25-8-7-13(10-25)11-28-16-6-4-3-5-14(16)19(20,21)22/h3-6,9,13H,7-8,10-11H2,1-2H3
InChIKeyWIDJLUNLPLTBIG-UHFFFAOYSA-N
XLogP4.21
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate (CID 169320001) is methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2CCC(CSc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is WIDJLUNLPLTBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-12-9-15(17(26)27-2)24-18(23-12)25-8-7-13(10-25)11-28-16-6-4-3-5-14(16)19(20,21)22/h3-6,9,13H,7-8,10-11H2,1-2H3.
What are the key properties of methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate?
methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 169320001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).