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

C12H18N2O3 — CID 80643856

IUPAC5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CC(C)C(C)C)c1=O
InChIInChI=1S/C12H18N2O3/c1-7(2)8(3)6-14-11(16)10(9(4)15)5-13-12(14)17/h5,7-8H,6H2,1-4H3,(H,13,17)
InChIKeyHACJUKGDHMQXHW-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.03
Rot. Bonds4

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

5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643856) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione
PubChem CID80643856
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CC(C)C(C)C)c1=O
InChIInChI=1S/C12H18N2O3/c1-7(2)8(3)6-14-11(16)10(9(4)15)5-13-12(14)17/h5,7-8H,6H2,1-4H3,(H,13,17)
InChIKeyHACJUKGDHMQXHW-UHFFFAOYSA-N
XLogP1.03
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione (CID 80643856) is 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CC(C)C(C)C)c1=O.
What is the InChIKey of 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is HACJUKGDHMQXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7(2)8(3)6-14-11(16)10(9(4)15)5-13-12(14)17/h5,7-8H,6H2,1-4H3,(H,13,17).
What are the key properties of 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 238.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).