5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione

C12H16N2O3 — CID 80648810

IUPAC5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
SMILESCC(=O)c1cn(CC=C(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C12H16N2O3/c1-8(2)5-6-14-7-10(9(3)15)11(16)13(4)12(14)17/h5,7H,6H2,1-4H3
InChIKeyVTLNQRYNQMXVGL-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.72
Rot. Bonds3

About 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione

5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione (PubChem CID 80648810) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
PubChem CID80648810
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
SMILESCC(=O)c1cn(CC=C(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C12H16N2O3/c1-8(2)5-6-14-7-10(9(3)15)11(16)13(4)12(14)17/h5,7H,6H2,1-4H3
InChIKeyVTLNQRYNQMXVGL-UHFFFAOYSA-N
XLogP0.72
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione (CID 80648810) is 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione is CC(=O)c1cn(CC=C(C)C)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The InChIKey is VTLNQRYNQMXVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(2)5-6-14-7-10(9(3)15)11(16)13(4)12(14)17/h5,7H,6H2,1-4H3.
What are the key properties of 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione has a molecular weight of 236.27 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-methyl-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione is sourced from PubChem (CID 80648810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).