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

C11H16N2O4S — CID 113490923

IUPAC5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCC(C)S(C)=O)c1=O
InChIInChI=1S/C11H16N2O4S/c1-7(18(3)17)4-5-13-10(15)9(8(2)14)6-12-11(13)16/h6-7H,4-5H2,1-3H3,(H,12,16)
InChIKeyRLEOXZNRQXCMDD-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.10
Rot. Bonds5

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

5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione (PubChem CID 113490923) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione
PubChem CID113490923
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCC(C)S(C)=O)c1=O
InChIInChI=1S/C11H16N2O4S/c1-7(18(3)17)4-5-13-10(15)9(8(2)14)6-12-11(13)16/h6-7H,4-5H2,1-3H3,(H,12,16)
InChIKeyRLEOXZNRQXCMDD-UHFFFAOYSA-N
XLogP-0.10
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione (CID 113490923) is 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CCC(C)S(C)=O)c1=O.
What is the InChIKey of 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is RLEOXZNRQXCMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7(18(3)17)4-5-13-10(15)9(8(2)14)6-12-11(13)16/h6-7H,4-5H2,1-3H3,(H,12,16).
What are the key properties of 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 272.33 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(3-methylsulfinylbutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113490923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).