4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

C13H17N3O3 — CID 80648661

IUPAC4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(=O)c1cn(CCC(C)(C)C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N3O3/c1-9(17)10-7-16(6-5-13(2,3)8-14)12(19)15(4)11(10)18/h7H,5-6H2,1-4H3
InChIKeyUIWXIXHUSBKCMY-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.69
Rot. Bonds4

About 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 80648661) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID80648661
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(=O)c1cn(CCC(C)(C)C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N3O3/c1-9(17)10-7-16(6-5-13(2,3)8-14)12(19)15(4)11(10)18/h7H,5-6H2,1-4H3
InChIKeyUIWXIXHUSBKCMY-UHFFFAOYSA-N
XLogP0.69
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile 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-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 899353
5-acetyl-1-isopentylpyrimidine-2,4(1H,3H)-dione
CID 901795
5-Acetyl-1-(2-fluoroethyl)-3-methylpyrimidine-2,4-dione
CID 80694434
5-Acetyl-1-(3-fluoropropyl)-3-methylpyrimidine-2,4-dione
CID 81106376
5-(2,2-Dimethylpropanoyl)-1,3-dimethylpyrimidine-2,4-dione
CID 43161186
5-Tert-butyl-1,3-dimethylpyrimidine-2,4-dione
CID 58186477
1,3,5-Triacetylpyrimidine-2,4-dione
CID 150338766
1,5-Ditert-butyl-3-methylpyrimidine-2,4-dione
CID 169576104
5-Acetyl-1,3-dimethyl-2-(oxomethylidene)pyrimidin-4-one;ethane
CID 177340504
2-(1,3-Dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile
CID 14386110
3-(3,3-Dimethyl-2-oxobutyl)-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24237023
4-(5-Ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
CID 66330307

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 80648661) is 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is CC(=O)c1cn(CCC(C)(C)C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is UIWXIXHUSBKCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(17)10-7-16(6-5-13(2,3)8-14)12(19)15(4)11(10)18/h7H,5-6H2,1-4H3.
What are the key properties of 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 263.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 80648661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).