5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione

C13H18N2O3 — CID 80643482

IUPAC5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(C2CCCCCC2)c1=O
InChIInChI=1S/C13H18N2O3/c1-9(16)11-8-14-13(18)15(12(11)17)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H,14,18)
InChIKeyIIXBLCLJWDBBNR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.63
Rot. Bonds2

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

5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione (PubChem CID 80643482) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione
PubChem CID80643482
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(C2CCCCCC2)c1=O
InChIInChI=1S/C13H18N2O3/c1-9(16)11-8-14-13(18)15(12(11)17)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H,14,18)
InChIKeyIIXBLCLJWDBBNR-UHFFFAOYSA-N
XLogP1.63
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-3-cycloheptyl-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

Related Compounds

5-Acetyl-1-nonylpyrimidine-2,4-dione
CID 1815215
5-acetyl-1-(1-methylheptyl)-2,4(1H,3H)-pyrimidinedione
CID 4108328
5-Acetyl-1-octylpyrimidine-2,4-dione
CID 5090858
5-acetyl-1-[10-(5-acetyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)decyl]-2,4(1H,3H)-pyrimidinedione
CID 3656060
1-Cycloheptyl-6-hydroxy-5-propanoylpyrimidine-2,4-dione
CID 662685
5-Acetyl-1-cycloheptyl-6-hydroxypyrimidine-2,4-dione
CID 663253
5-acetyl-1-decylpyrimidine-2,4(1H,3H)-dione
CID 1815357
5-acetyl-1-[7-(5-acetyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)heptyl]pyrimidine-2,4(1H,3H)-dione
CID 1815373
5-Acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione
CID 4196548
5-Acetyl-3-ethylpyrimidine-2,4(1h,3h)-dione
CID 80643763
5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione
CID 114129735
5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione
CID 115523017

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione (CID 80643482) is 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(C2CCCCCC2)c1=O.
What is the InChIKey of 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione?
The InChIKey is IIXBLCLJWDBBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(16)11-8-14-13(18)15(12(11)17)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H,14,18).
What are the key properties of 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione?
5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione has a molecular weight of 250.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-cycloheptyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).