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

C13H20N2O3 — CID 80643718

IUPAC5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(CCC(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C13H20N2O3/c1-9(16)10-8-15(7-6-13(2,3)4)12(18)14(5)11(10)17/h8H,6-7H2,1-5H3
InChIKeyJNQKQOXJWAHMCR-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.19
Rot. Bonds3

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

5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione (PubChem CID 80643718) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione
PubChem CID80643718
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(CCC(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C13H20N2O3/c1-9(16)10-8-15(7-6-13(2,3)4)12(18)14(5)11(10)17/h8H,6-7H2,1-5H3
InChIKeyJNQKQOXJWAHMCR-UHFFFAOYSA-N
XLogP1.19
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione (CID 80643718) is 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione is CC(=O)c1cn(CCC(C)(C)C)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione?
The InChIKey is JNQKQOXJWAHMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(16)10-8-15(7-6-13(2,3)4)12(18)14(5)11(10)17/h8H,6-7H2,1-5H3.
What are the key properties of 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione?
5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione has a molecular weight of 252.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(3,3-dimethylbutyl)-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 80643718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).