5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione

C13H20N2O3 — CID 80643132

IUPAC5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione
SMILESCCCCCC(C)n1c(=O)[nH]cc(C(C)=O)c1=O
InChIInChI=1S/C13H20N2O3/c1-4-5-6-7-9(2)15-12(17)11(10(3)16)8-14-13(15)18/h8-9H,4-7H2,1-3H3,(H,14,18)
InChIKeyZXZBMMLIXLZSBV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.88
Rot. Bonds6

About 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione

5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 80643132) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID80643132
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione
SMILESCCCCCC(C)n1c(=O)[nH]cc(C(C)=O)c1=O
InChIInChI=1S/C13H20N2O3/c1-4-5-6-7-9(2)15-12(17)11(10(3)16)8-14-13(15)18/h8-9H,4-7H2,1-3H3,(H,14,18)
InChIKeyZXZBMMLIXLZSBV-UHFFFAOYSA-N
XLogP1.88
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione
CID 80642782
1-heptan-2-yl-2,5-dimethylpyrrole
CID 63404385
4-ethyl-3-octan-2-yl-1H-imidazole-2-thione
CID 81336123
1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
5-acetyl-3-(1-ethylpyrazol-3-yl)-1H-pyrimidine-2,4-dione
CID 114250623
5-hydroxy-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 151283195
2-(4-octan-2-ylpiperazin-1-yl)propanoic acid
CID 65062156
N-[2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]methanesulfonamide
CID 80643768
3-methyl-1-octan-2-ylpyrrole-2,5-dione
CID 60976981
5-acetyl-3-(1-methylpiperidin-4-yl)-1H-pyrimidine-2,4-dione
CID 80643767
1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone
CID 154231282
2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
CID 81337398

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione (CID 80643132) is 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione is CCCCCC(C)n1c(=O)[nH]cc(C(C)=O)c1=O.
What is the InChIKey of 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is ZXZBMMLIXLZSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-6-7-9(2)15-12(17)11(10(3)16)8-14-13(15)18/h8-9H,4-7H2,1-3H3,(H,14,18).
What are the key properties of 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione?
5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 252.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-heptan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).