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

C14H12F3N3O3S — CID 21070597

IUPAC(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2cc(F)c(F)c(F)c2OC)c(N)n1
InChIInChI=1S/C14H12F3N3O3S/c1-3-24(22)14-19-5-7(13(18)20-14)11(21)6-4-8(15)9(16)10(17)12(6)23-2/h4-5H,3H2,1-2H3,(H2,18,19,20)
InChIKeyFKTBKBMWEAEQJK-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.84
Rot. Bonds5

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

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone (PubChem CID 21070597) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
PubChem CID21070597
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2cc(F)c(F)c(F)c2OC)c(N)n1
InChIInChI=1S/C14H12F3N3O3S/c1-3-24(22)14-19-5-7(13(18)20-14)11(21)6-4-8(15)9(16)10(17)12(6)23-2/h4-5H,3H2,1-2H3,(H2,18,19,20)
InChIKeyFKTBKBMWEAEQJK-UHFFFAOYSA-N
XLogP1.84
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2-fluoro-4,6-dimethoxyphenyl)methanone
CID 58777594
(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
(4-amino-2-methylsulfinylpyrimidin-5-yl)-(2,3-difluoro-5,6-dimethoxyphenyl)methanone
CID 21070613
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone
CID 21070600
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone
CID 21070598
(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-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(thian-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;methane;thian-4-amine
CID 162217293
(2,3-difluorophenyl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 57049068
ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate
CID 116646931
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone
CID 11722738
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 158096272
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone (CID 21070597) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone is CCS(=O)c1ncc(C(=O)c2cc(F)c(F)c(F)c2OC)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone?
The InChIKey is FKTBKBMWEAEQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c1-3-24(22)14-19-5-7(13(18)20-14)11(21)6-4-8(15)9(16)10(17)12(6)23-2/h4-5H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone?
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone has a molecular weight of 359.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 21070597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).