6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile

C15H21N3O3 — CID 106712917

IUPAC6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(=O)c1cn(CCCCC(C)(C)C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H21N3O3/c1-11(19)12-9-18(14(21)17(4)13(12)20)8-6-5-7-15(2,3)10-16/h9H,5-8H2,1-4H3
InChIKeyARVAZLFJPAPOQD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.47
Rot. Bonds6

About 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile

6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106712917) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106712917
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(=O)c1cn(CCCCC(C)(C)C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H21N3O3/c1-11(19)12-9-18(14(21)17(4)13(12)20)8-6-5-7-15(2,3)10-16/h9H,5-8H2,1-4H3
InChIKeyARVAZLFJPAPOQD-UHFFFAOYSA-N
XLogP1.47
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-Dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile
CID 12586367
5-(2,2-Dimethylpropanoyl)-1,3-dimethylpyrimidine-2,4-dione
CID 43161186
5-(3,3-Dimethylbutanoyl)-1,3-dimethylpyrimidine-2,4-dione
CID 43161183
5-(2-Ethylbutanoyl)-1,3-dimethylpyrimidine-2,4-dione
CID 43161197
1,3-Dimethyl-5-(2-methylbutanoyl)pyrimidine-2,4-dione
CID 43161200
1,3-Dimethyl-5-(3-methylbutanoyl)pyrimidine-2,4-dione
CID 43161210
5-(2,2-Dimethylbutanoyl)-1,3-dimethylpyrimidine-2,4-dione
CID 62678401
5-(5-Ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 66330107
2-(5-Acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile
CID 80501578
5-Acetyl-1-heptyl-3-methylpyrimidine-2,4-dione
CID 80642787
4-(5-Acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile
CID 80642788
5-Acetyl-1-(2-ethylhexyl)-3-methylpyrimidine-2,4-dione
CID 80642859

Frequently Asked Questions

What is the IUPAC name of 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106712917) is 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is CC(=O)c1cn(CCCCC(C)(C)C#N)c(=O)n(C)c1=O.
What is the InChIKey of 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is ARVAZLFJPAPOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(19)12-9-18(14(21)17(4)13(12)20)8-6-5-7-15(2,3)10-16/h9H,5-8H2,1-4H3.
What are the key properties of 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 291.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).