(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone

C28H24F6N6O4S2 — CID 160554283

IUPAC(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.CCSc1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1
InChIInChI=1S/C14H12F3N3O3S.C14H12F3N3OS/c1-2-24(22,23)13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-2-22-13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20);3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyQYMACNDCTWJESL-UHFFFAOYSA-N
MW686.66 g/mol
LogP5.52
Rot. Bonds8

About (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone

(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 160554283) has the molecular formula C28H24F6N6O4S2 and a molecular weight of 686.66 g/mol. Its IUPAC name is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
PubChem CID160554283
Molecular FormulaC28H24F6N6O4S2
Molecular Weight686.66 g/mol
Exact Mass686.12
IUPAC Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.CCSc1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1
InChIInChI=1S/C14H12F3N3O3S.C14H12F3N3OS/c1-2-24(22,23)13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-2-22-13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20);3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyQYMACNDCTWJESL-UHFFFAOYSA-N
XLogP5.52
TPSA171.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone (CID 160554283) is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone is CCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.CCSc1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is QYMACNDCTWJESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S.C14H12F3N3OS/c1-2-24(22,23)13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-2-22-13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20);3-7H,2H2,1H3,(H2,18,19,20).
What are the key properties of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone?
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 686.66 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 160554283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).