2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine

C16H15F3N4O2S2 — CID 166978597

IUPAC2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
SMILESCCS(=O)c1cc(OCSC)cnc1-c1cn2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C16H15F3N4O2S2/c1-3-27(24)12-4-10(25-9-26-2)6-20-15(12)11-7-23-8-21-13(16(17,18)19)5-14(23)22-11/h4-8H,3,9H2,1-2H3
InChIKeyDUUVEDGIBBHRSR-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.64
Rot. Bonds6

About 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine

2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine (PubChem CID 166978597) has the molecular formula C16H15F3N4O2S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine.

Molecular Properties

Compound Name2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
PubChem CID166978597
Molecular FormulaC16H15F3N4O2S2
Molecular Weight416.45 g/mol
Exact Mass416.06
IUPAC Name2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
SMILESCCS(=O)c1cc(OCSC)cnc1-c1cn2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C16H15F3N4O2S2/c1-3-27(24)12-4-10(25-9-26-2)6-20-15(12)11-7-23-8-21-13(16(17,18)19)5-14(23)22-11/h4-8H,3,9H2,1-2H3
InChIKeyDUUVEDGIBBHRSR-UHFFFAOYSA-N
XLogP3.64
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine?
The IUPAC name of 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine (CID 166978597) is 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine.
What is the SMILES notation for 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine?
The canonical SMILES for 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine is CCS(=O)c1cc(OCSC)cnc1-c1cn2cnc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine?
The InChIKey is DUUVEDGIBBHRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S2/c1-3-27(24)12-4-10(25-9-26-2)6-20-15(12)11-7-23-8-21-13(16(17,18)19)5-14(23)22-11/h4-8H,3,9H2,1-2H3.
What are the key properties of 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine?
2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine has a molecular weight of 416.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine is sourced from PubChem (CID 166978597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).