butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate

C11H16N2O4 — CID 10752533

IUPACbutyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCCCOC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-2-3-8-17-10(15)5-7-13-6-4-9(14)12-11(13)16/h4,6H,2-3,5,7-8H2,1H3,(H,12,14,16)
InChIKeyXMVZVTXJCUIOSY-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.27
Rot. Bonds6

About butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate

butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 10752533) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID10752533
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namebutyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCCCOC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-2-3-8-17-10(15)5-7-13-6-4-9(14)12-11(13)16/h4,6H,2-3,5,7-8H2,1H3,(H,12,14,16)
InChIKeyXMVZVTXJCUIOSY-UHFFFAOYSA-N
XLogP0.27
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate (CID 10752533) is butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate is CCCCOC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is XMVZVTXJCUIOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-3-8-17-10(15)5-7-13-6-4-9(14)12-11(13)16/h4,6H,2-3,5,7-8H2,1H3,(H,12,14,16).
What are the key properties of butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 240.26 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 10752533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).