1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

C9H8N4O5 — CID 106409962

IUPAC1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(CCc2ncon2)c(=O)[nH]c1=O
InChIInChI=1S/C9H8N4O5/c14-7-5(8(15)16)3-13(9(17)11-7)2-1-6-10-4-18-12-6/h3-4H,1-2H2,(H,15,16)(H,11,14,17)
InChIKeyUAKDGLPIVFTUDR-UHFFFAOYSA-N
MW252.19 g/mol
LogP-1.14
Rot. Bonds4

About 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 106409962) has the molecular formula C9H8N4O5 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID106409962
Molecular FormulaC9H8N4O5
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC Name1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(CCc2ncon2)c(=O)[nH]c1=O
InChIInChI=1S/C9H8N4O5/c14-7-5(8(15)16)3-13(9(17)11-7)2-1-6-10-4-18-12-6/h3-4H,1-2H2,(H,15,16)(H,11,14,17)
InChIKeyUAKDGLPIVFTUDR-UHFFFAOYSA-N
XLogP-1.14
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 106409962) is 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is O=C(O)c1cn(CCc2ncon2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is UAKDGLPIVFTUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O5/c14-7-5(8(15)16)3-13(9(17)11-7)2-1-6-10-4-18-12-6/h3-4H,1-2H2,(H,15,16)(H,11,14,17).
What are the key properties of 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 106409962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).