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

C11H13N3O3 — CID 80642788

IUPAC4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile
SMILESCC(=O)c1cn(CCCC#N)c(=O)n(C)c1=O
InChIInChI=1S/C11H13N3O3/c1-8(15)9-7-14(6-4-3-5-12)11(17)13(2)10(9)16/h7H,3-4,6H2,1-2H3
InChIKeyNIHSBAMLCCDTSO-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.05
Rot. Bonds4

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

4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile (PubChem CID 80642788) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile
PubChem CID80642788
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile
SMILESCC(=O)c1cn(CCCC#N)c(=O)n(C)c1=O
InChIInChI=1S/C11H13N3O3/c1-8(15)9-7-14(6-4-3-5-12)11(17)13(2)10(9)16/h7H,3-4,6H2,1-2H3
InChIKeyNIHSBAMLCCDTSO-UHFFFAOYSA-N
XLogP0.05
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile (CID 80642788) is 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile is CC(=O)c1cn(CCCC#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The InChIKey is NIHSBAMLCCDTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-8(15)9-7-14(6-4-3-5-12)11(17)13(2)10(9)16/h7H,3-4,6H2,1-2H3.
What are the key properties of 4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
4-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile has a molecular weight of 235.24 g/mol, XLogP of 0.05, 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)butanenitrile is sourced from PubChem (CID 80642788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).