5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione

C9H12N2O5S — CID 80643124

IUPAC5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCS(C)(=O)=O)c1=O
InChIInChI=1S/C9H12N2O5S/c1-6(12)7-5-10-9(14)11(8(7)13)3-4-17(2,15)16/h5H,3-4H2,1-2H3,(H,10,14)
InChIKeyNTEXPVZCLLYVQU-UHFFFAOYSA-N
MW260.27 g/mol
LogP-1.22
Rot. Bonds4

About 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643124) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione
PubChem CID80643124
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCS(C)(=O)=O)c1=O
InChIInChI=1S/C9H12N2O5S/c1-6(12)7-5-10-9(14)11(8(7)13)3-4-17(2,15)16/h5H,3-4H2,1-2H3,(H,10,14)
InChIKeyNTEXPVZCLLYVQU-UHFFFAOYSA-N
XLogP-1.22
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione (CID 80643124) is 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CCS(C)(=O)=O)c1=O.
What is the InChIKey of 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NTEXPVZCLLYVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-6(12)7-5-10-9(14)11(8(7)13)3-4-17(2,15)16/h5H,3-4H2,1-2H3,(H,10,14).
What are the key properties of 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 260.27 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 5-acetyl-3-(2-methylsulfonylethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).