(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone

C28H24F6N6O5S2 — CID 158696377

IUPAC(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2c(OC)cc(F)c(F)c2F)c(N)n1.CCSc1ncc(C(=O)c2c(OC)cc(F)c(F)c2F)c(N)n1
InChIInChI=1S/C14H12F3N3O3S.C14H12F3N3O2S/c1-3-24(22)14-19-5-6(13(18)20-14)12(21)9-8(23-2)4-7(15)10(16)11(9)17;1-3-23-14-19-5-6(13(18)20-14)12(21)9-8(22-2)4-7(15)10(16)11(9)17/h4-5H,3H2,1-2H3,(H2,18,19,20);4-5H,3H2,1-2H3,(H2,18,19,20)
InChIKeyIGZPXEBHBQOPHU-UHFFFAOYSA-N
MW702.66 g/mol
LogP4.67
Rot. Bonds10

About (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone

(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone (PubChem CID 158696377) has the molecular formula C28H24F6N6O5S2 and a molecular weight of 702.66 g/mol. Its IUPAC name is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone
PubChem CID158696377
Molecular FormulaC28H24F6N6O5S2
Molecular Weight702.66 g/mol
Exact Mass702.12
IUPAC Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2c(OC)cc(F)c(F)c2F)c(N)n1.CCSc1ncc(C(=O)c2c(OC)cc(F)c(F)c2F)c(N)n1
InChIInChI=1S/C14H12F3N3O3S.C14H12F3N3O2S/c1-3-24(22)14-19-5-6(13(18)20-14)12(21)9-8(23-2)4-7(15)10(16)11(9)17;1-3-23-14-19-5-6(13(18)20-14)12(21)9-8(22-2)4-7(15)10(16)11(9)17/h4-5H,3H2,1-2H3,(H2,18,19,20);4-5H,3H2,1-2H3,(H2,18,19,20)
InChIKeyIGZPXEBHBQOPHU-UHFFFAOYSA-N
XLogP4.67
TPSA173.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2-fluoro-4,6-dimethoxyphenyl)methanone
CID 58777594
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 21070597
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone
CID 159907132
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone
CID 21070580
(4-amino-2-methylsulfinylpyrimidin-5-yl)-(2,3-difluoro-5,6-dimethoxyphenyl)methanone
CID 21070613
4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2-fluoro-4,6-dimethoxyphenyl)methanone;1-fluoro-3,5-dimethoxybenzene;methane
CID 157448301
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone
CID 11722738
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone
CID 21070598
4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene
CID 159367353
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone
CID 11974833
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone
CID 21070600
4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene
CID 158549475

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone (CID 158696377) is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone is CCS(=O)c1ncc(C(=O)c2c(OC)cc(F)c(F)c2F)c(N)n1.CCSc1ncc(C(=O)c2c(OC)cc(F)c(F)c2F)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone?
The InChIKey is IGZPXEBHBQOPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S.C14H12F3N3O2S/c1-3-24(22)14-19-5-6(13(18)20-14)12(21)9-8(23-2)4-7(15)10(16)11(9)17;1-3-23-14-19-5-6(13(18)20-14)12(21)9-8(22-2)4-7(15)10(16)11(9)17/h4-5H,3H2,1-2H3,(H2,18,19,20);4-5H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone?
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone has a molecular weight of 702.66 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 158696377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).