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

C13H20N2O3 — CID 80642782

IUPAC5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(C(C)CCC(C)C)c1=O
InChIInChI=1S/C13H20N2O3/c1-8(2)5-6-9(3)15-12(17)11(10(4)16)7-14-13(15)18/h7-9H,5-6H2,1-4H3,(H,14,18)
InChIKeyCNHQOUBAGQDJBT-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.74
Rot. Bonds5

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

5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione (PubChem CID 80642782) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione
PubChem CID80642782
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(C(C)CCC(C)C)c1=O
InChIInChI=1S/C13H20N2O3/c1-8(2)5-6-9(3)15-12(17)11(10(4)16)7-14-13(15)18/h7-9H,5-6H2,1-4H3,(H,14,18)
InChIKeyCNHQOUBAGQDJBT-UHFFFAOYSA-N
XLogP1.74
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione (CID 80642782) is 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(C(C)CCC(C)C)c1=O.
What is the InChIKey of 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is CNHQOUBAGQDJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8(2)5-6-9(3)15-12(17)11(10(4)16)7-14-13(15)18/h7-9H,5-6H2,1-4H3,(H,14,18).
What are the key properties of 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 252.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80642782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).