(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone

C13H12FN3O3S — CID 11974951

IUPAC(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone
SMILESCCS(=O)(=O)c1ncc(C(=O)c2cccc(F)c2)c(N)n1
InChIInChI=1S/C13H12FN3O3S/c1-2-21(19,20)13-16-7-10(12(15)17-13)11(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyVLUDXPGSPNHCDW-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.22
Rot. Bonds4

About (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone

(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone (PubChem CID 11974951) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone
PubChem CID11974951
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone
SMILESCCS(=O)(=O)c1ncc(C(=O)c2cccc(F)c2)c(N)n1
InChIInChI=1S/C13H12FN3O3S/c1-2-21(19,20)13-16-7-10(12(15)17-13)11(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyVLUDXPGSPNHCDW-UHFFFAOYSA-N
XLogP1.22
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,6-difluorophenyl)methanone
CID 11975075
4-{[(5-Butylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932120
4-Amino-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidine-5-carbonitrile
CID 648683
4-[2-(5-Ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 59053129
4-[2-(5-Propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 59053130
3-[2-(5-Ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 72696998
3-[2-(5-Propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 72696999
3-[2-(5-Butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 72697000
[4-Amino-2-(1-methanesulfonyl-piperidin-4-ylamino)-pyrimidin-5-yl]-phenyl-methanone
CID 56673352
US10308615, Example 96
CID 134539202
US10308615, Example 19
CID 124112162
1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one
CID 11747416

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone (CID 11974951) is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone is CCS(=O)(=O)c1ncc(C(=O)c2cccc(F)c2)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone?
The InChIKey is VLUDXPGSPNHCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-2-21(19,20)13-16-7-10(12(15)17-13)11(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17).
What are the key properties of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone?
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone has a molecular weight of 309.32 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 11974951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).