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

C11H16N2O3 — CID 901795

IUPAC5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione
SMILESCC(=O)c1cn(CCC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O3/c1-7(2)4-5-13-6-9(8(3)14)10(15)12-11(13)16/h6-7H,4-5H2,1-3H3,(H,12,15,16)
InChIKeyQKHKXYHDGHIJSH-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.79
Rot. Bonds4

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

5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione (PubChem CID 901795) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione
PubChem CID901795
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione
SMILESCC(=O)c1cn(CCC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O3/c1-7(2)4-5-13-6-9(8(3)14)10(15)12-11(13)16/h6-7H,4-5H2,1-3H3,(H,12,15,16)
InChIKeyQKHKXYHDGHIJSH-UHFFFAOYSA-N
XLogP0.79
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione (CID 901795) is 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione is CC(=O)c1cn(CCC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione?
The InChIKey is QKHKXYHDGHIJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(2)4-5-13-6-9(8(3)14)10(15)12-11(13)16/h6-7H,4-5H2,1-3H3,(H,12,15,16).
What are the key properties of 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione?
5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione has a molecular weight of 224.26 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(3-methylbutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 901795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).