(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone

C13H11F2N3O3S — CID 11974952

IUPAC(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone
SMILESCCS(=O)(=O)c1ncc(C(=O)c2c(F)cccc2F)c(N)n1
InChIInChI=1S/C13H11F2N3O3S/c1-2-22(20,21)13-17-6-7(12(16)18-13)11(19)10-8(14)4-3-5-9(10)15/h3-6H,2H2,1H3,(H2,16,17,18)
InChIKeyPYDCXLXIVPBWRY-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.36
Rot. Bonds4

About (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone

(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone (PubChem CID 11974952) has the molecular formula C13H11F2N3O3S and a molecular weight of 327.31 g/mol. Its IUPAC name is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone
PubChem CID11974952
Molecular FormulaC13H11F2N3O3S
Molecular Weight327.31 g/mol
Exact Mass327.05
IUPAC Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone
SMILESCCS(=O)(=O)c1ncc(C(=O)c2c(F)cccc2F)c(N)n1
InChIInChI=1S/C13H11F2N3O3S/c1-2-22(20,21)13-17-6-7(12(16)18-13)11(19)10-8(14)4-3-5-9(10)15/h3-6H,2H2,1H3,(H2,16,17,18)
InChIKeyPYDCXLXIVPBWRY-UHFFFAOYSA-N
XLogP1.36
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.36
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
Pyrimidine, 2,4-diamino-5-benzoyl-
CID 23423593

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone (CID 11974952) is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone is CCS(=O)(=O)c1ncc(C(=O)c2c(F)cccc2F)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone?
The InChIKey is PYDCXLXIVPBWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3S/c1-2-22(20,21)13-17-6-7(12(16)18-13)11(19)10-8(14)4-3-5-9(10)15/h3-6H,2H2,1H3,(H2,16,17,18).
What are the key properties of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone?
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone has a molecular weight of 327.31 g/mol, XLogP of 1.36, 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)-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 11974952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).