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

C14H19N3O3 — CID 80643221

IUPAC5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(=O)c1cn(CCCC(C)(C)C#N)c(=O)n(C)c1=O
InChIInChI=1S/C14H19N3O3/c1-10(18)11-8-17(13(20)16(4)12(11)19)7-5-6-14(2,3)9-15/h8H,5-7H2,1-4H3
InChIKeyNDUINMNZTRJJDH-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.08
Rot. Bonds5

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

5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 80643221) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID80643221
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(=O)c1cn(CCCC(C)(C)C#N)c(=O)n(C)c1=O
InChIInChI=1S/C14H19N3O3/c1-10(18)11-8-17(13(20)16(4)12(11)19)7-5-6-14(2,3)9-15/h8H,5-7H2,1-4H3
InChIKeyNDUINMNZTRJJDH-UHFFFAOYSA-N
XLogP1.08
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (CID 80643221) is 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is CC(=O)c1cn(CCCC(C)(C)C#N)c(=O)n(C)c1=O.
What is the InChIKey of 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is NDUINMNZTRJJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(18)11-8-17(13(20)16(4)12(11)19)7-5-6-14(2,3)9-15/h8H,5-7H2,1-4H3.
What are the key properties of 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 277.32 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 80643221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).