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

C10H13N3O2 — CID 66330702

IUPAC4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile
SMILESCCc1cn(CCCC#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O2/c1-2-8-7-13(6-4-3-5-11)10(15)12-9(8)14/h7H,2-4,6H2,1H3,(H,12,14,15)
InChIKeyUGISIDPYYUHEKZ-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.40
Rot. Bonds4

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

4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile (PubChem CID 66330702) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile
PubChem CID66330702
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile
SMILESCCc1cn(CCCC#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O2/c1-2-8-7-13(6-4-3-5-11)10(15)12-9(8)14/h7H,2-4,6H2,1H3,(H,12,14,15)
InChIKeyUGISIDPYYUHEKZ-UHFFFAOYSA-N
XLogP0.40
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-ethyl-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-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile (CID 66330702) is 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile is CCc1cn(CCCC#N)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The InChIKey is UGISIDPYYUHEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-2-8-7-13(6-4-3-5-11)10(15)12-9(8)14/h7H,2-4,6H2,1H3,(H,12,14,15).
What are the key properties of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile has a molecular weight of 207.23 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 66330702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).