5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

C13H19N3O2 — CID 66330107

IUPAC5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCCc1cn(CCCC(C)(C)C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O2/c1-4-10-8-16(12(18)15-11(10)17)7-5-6-13(2,3)9-14/h8H,4-7H2,1-3H3,(H,15,17,18)
InChIKeySJAQLFFFRMZENY-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.43
Rot. Bonds5

About 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 66330107) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID66330107
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCCc1cn(CCCC(C)(C)C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O2/c1-4-10-8-16(12(18)15-11(10)17)7-5-6-13(2,3)9-14/h8H,4-7H2,1-3H3,(H,15,17,18)
InChIKeySJAQLFFFRMZENY-UHFFFAOYSA-N
XLogP1.43
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile 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

pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-1-methyl-
CID 68250687
pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-3-methyl-
CID 130005195
1-(4-Cyanobutyl)thymine
CID 10560254
1-(3-Cyanopropyl)thymine
CID 10607808
5-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 65257431
6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106710250
3-(1,3-Dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile
CID 12586367
1-Butyl-5-ethyluracil
CID 18671032
5-Propan-2-yl-1-propylpyrimidine-2,4-dione
CID 58592724
1-Butyl-5-propan-2-ylpyrimidine-2,4-dione
CID 58592752
1,5-Ditert-butylpyrimidine-2,4-dione
CID 58769654
5-(2,2-dimethylpropyl)-1H-pyrimidine-2,4-dione
CID 58911972

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (CID 66330107) is 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is CCc1cn(CCCC(C)(C)C#N)c(=O)[nH]c1=O.
What is the InChIKey of 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is SJAQLFFFRMZENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-10-8-16(12(18)15-11(10)17)7-5-6-13(2,3)9-14/h8H,4-7H2,1-3H3,(H,15,17,18).
What are the key properties of 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 249.31 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 66330107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).