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

C9H8N4O5 — CID 106409960

IUPAC1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1nc(Cn2cc(C(=O)O)c(=O)[nH]c2=O)no1
InChIInChI=1S/C9H8N4O5/c1-4-10-6(12-18-4)3-13-2-5(8(15)16)7(14)11-9(13)17/h2H,3H2,1H3,(H,15,16)(H,11,14,17)
InChIKeyZGRVYHPHULWFMW-UHFFFAOYSA-N
MW252.19 g/mol
LogP-1.03
Rot. Bonds3

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

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 106409960) has the molecular formula C9H8N4O5 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID106409960
Molecular FormulaC9H8N4O5
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1nc(Cn2cc(C(=O)O)c(=O)[nH]c2=O)no1
InChIInChI=1S/C9H8N4O5/c1-4-10-6(12-18-4)3-13-2-5(8(15)16)7(14)11-9(13)17/h2H,3H2,1H3,(H,15,16)(H,11,14,17)
InChIKeyZGRVYHPHULWFMW-UHFFFAOYSA-N
XLogP-1.03
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 106409960) is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1nc(Cn2cc(C(=O)O)c(=O)[nH]c2=O)no1.
What is the InChIKey of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is ZGRVYHPHULWFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O5/c1-4-10-6(12-18-4)3-13-2-5(8(15)16)7(14)11-9(13)17/h2H,3H2,1H3,(H,15,16)(H,11,14,17).
What are the key properties of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 106409960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).