5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione

C11H16N2O5S — CID 80643145

IUPAC5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione
SMILESCCS(=O)(=O)CCn1cc(C(C)=O)c(=O)n(C)c1=O
InChIInChI=1S/C11H16N2O5S/c1-4-19(17,18)6-5-13-7-9(8(2)14)10(15)12(3)11(13)16/h7H,4-6H2,1-3H3
InChIKeyNBPBDLKOVPRXCX-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.82
Rot. Bonds5

About 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione

5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione (PubChem CID 80643145) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione
PubChem CID80643145
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione
SMILESCCS(=O)(=O)CCn1cc(C(C)=O)c(=O)n(C)c1=O
InChIInChI=1S/C11H16N2O5S/c1-4-19(17,18)6-5-13-7-9(8(2)14)10(15)12(3)11(13)16/h7H,4-6H2,1-3H3
InChIKeyNBPBDLKOVPRXCX-UHFFFAOYSA-N
XLogP-0.82
TPSA95.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione (CID 80643145) is 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione is CCS(=O)(=O)CCn1cc(C(C)=O)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione?
The InChIKey is NBPBDLKOVPRXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-4-19(17,18)6-5-13-7-9(8(2)14)10(15)12(3)11(13)16/h7H,4-6H2,1-3H3.
What are the key properties of 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione?
5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione has a molecular weight of 288.32 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(2-ethylsulfonylethyl)-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 80643145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).