1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid

C8H6N4O5 — CID 106409961

IUPAC1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(Cc2ncon2)c(=O)[nH]c1=O
InChIInChI=1S/C8H6N4O5/c13-6-4(7(14)15)1-12(8(16)10-6)2-5-9-3-17-11-5/h1,3H,2H2,(H,14,15)(H,10,13,16)
InChIKeyPQGXFLFVECRDRT-UHFFFAOYSA-N
MW238.16 g/mol
LogP-1.33
Rot. Bonds3

About 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid

1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 106409961) has the molecular formula C8H6N4O5 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID106409961
Molecular FormulaC8H6N4O5
Molecular Weight238.16 g/mol
Exact Mass238.03
IUPAC Name1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(Cc2ncon2)c(=O)[nH]c1=O
InChIInChI=1S/C8H6N4O5/c13-6-4(7(14)15)1-12(8(16)10-6)2-5-9-3-17-11-5/h1,3H,2H2,(H,14,15)(H,10,13,16)
InChIKeyPQGXFLFVECRDRT-UHFFFAOYSA-N
XLogP-1.33
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875435
1-[(5-Methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 106409960
1-[2-(1,2,4-Oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 106409962
1-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 106422278
1-[2-(1,2,4-Oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 114185346
1-[2-(3-Methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 114186852

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 106409961) is 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid is O=C(O)c1cn(Cc2ncon2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is PQGXFLFVECRDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O5/c13-6-4(7(14)15)1-12(8(16)10-6)2-5-9-3-17-11-5/h1,3H,2H2,(H,14,15)(H,10,13,16).
What are the key properties of 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid?
1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of -1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 106409961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).