butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate

C13H17N3O4 — CID 18281799

IUPACbutyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O
InChIInChI=1S/C13H17N3O4/c1-3-5-6-20-11(17)9-16-12(18)10(7-14)8-15(4-2)13(16)19/h8H,3-6,9H2,1-2H3
InChIKeyOOAFNVIZLIOYFW-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.24
Rot. Bonds6

About butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate

butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate (PubChem CID 18281799) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate
PubChem CID18281799
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namebutyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O
InChIInChI=1S/C13H17N3O4/c1-3-5-6-20-11(17)9-16-12(18)10(7-14)8-15(4-2)13(16)19/h8H,3-6,9H2,1-2H3
InChIKeyOOAFNVIZLIOYFW-UHFFFAOYSA-N
XLogP0.24
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate?
The IUPAC name of butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate (CID 18281799) is butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate is CCCCOC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O.
What is the InChIKey of butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate?
The InChIKey is OOAFNVIZLIOYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-5-6-20-11(17)9-16-12(18)10(7-14)8-15(4-2)13(16)19/h8H,3-6,9H2,1-2H3.
What are the key properties of butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate?
butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate has a molecular weight of 279.30 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 18281799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).