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

C28H22F8N6O3S2 — CID 162222233

IUPAC(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)c1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1.CCSc1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1
InChIInChI=1S/C14H11F4N3O2S.C14H11F4N3OS/c1-2-24(23)13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18;1-2-23-13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18/h3-6H,2H2,1H3,(H2,19,20,21);3-6H,2H2,1H3,(H2,19,20,21)
InChIKeyZUGVYEKSVKKIKK-UHFFFAOYSA-N
MW706.64 g/mol
LogP6.13
Rot. Bonds8

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

(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 162222233) has the molecular formula C28H22F8N6O3S2 and a molecular weight of 706.64 g/mol. Its IUPAC name is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
PubChem CID162222233
Molecular FormulaC28H22F8N6O3S2
Molecular Weight706.64 g/mol
Exact Mass706.11
IUPAC Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)c1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1.CCSc1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1
InChIInChI=1S/C14H11F4N3O2S.C14H11F4N3OS/c1-2-24(23)13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18;1-2-23-13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18/h3-6H,2H2,1H3,(H2,19,20,21);3-6H,2H2,1H3,(H2,19,20,21)
InChIKeyZUGVYEKSVKKIKK-UHFFFAOYSA-N
XLogP6.13
TPSA154.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.64
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone (CID 162222233) is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone is CCS(=O)c1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1.CCSc1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZUGVYEKSVKKIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N3O2S.C14H11F4N3OS/c1-2-24(23)13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18;1-2-23-13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18/h3-6H,2H2,1H3,(H2,19,20,21);3-6H,2H2,1H3,(H2,19,20,21).
What are the key properties of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 706.64 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 162222233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).