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

C9H12N2O4 — CID 740320

IUPACethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-2-15-8(13)4-6-11-5-3-7(12)10-9(11)14/h3,5H,2,4,6H2,1H3,(H,10,12,14)
InChIKeyATBPDGMCXUWUQB-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.51
Rot. Bonds4

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

ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 740320) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID740320
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Nameethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-2-15-8(13)4-6-11-5-3-7(12)10-9(11)14/h3,5H,2,4,6H2,1H3,(H,10,12,14)
InChIKeyATBPDGMCXUWUQB-UHFFFAOYSA-N
XLogP-0.51
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate (CID 740320) is ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate is CCOC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is ATBPDGMCXUWUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-15-8(13)4-6-11-5-3-7(12)10-9(11)14/h3,5H,2,4,6H2,1H3,(H,10,12,14).
What are the key properties of ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate?
ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 212.20 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 740320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).