4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C11H12N4O4S — CID 43350634

IUPAC4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCc1nnc(CSc2nc(=O)[nH]c(C)c2C(=O)O)o1
InChIInChI=1S/C11H12N4O4S/c1-3-6-14-15-7(19-6)4-20-9-8(10(16)17)5(2)12-11(18)13-9/h3-4H2,1-2H3,(H,16,17)(H,12,13,18)
InChIKeyCETUKKYSUSHQFM-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.01
Rot. Bonds5

About 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350634) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350634
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCc1nnc(CSc2nc(=O)[nH]c(C)c2C(=O)O)o1
InChIInChI=1S/C11H12N4O4S/c1-3-6-14-15-7(19-6)4-20-9-8(10(16)17)5(2)12-11(18)13-9/h3-4H2,1-2H3,(H,16,17)(H,12,13,18)
InChIKeyCETUKKYSUSHQFM-UHFFFAOYSA-N
XLogP1.01
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350634) is 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCc1nnc(CSc2nc(=O)[nH]c(C)c2C(=O)O)o1.
What is the InChIKey of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CETUKKYSUSHQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-3-6-14-15-7(19-6)4-20-9-8(10(16)17)5(2)12-11(18)13-9/h3-4H2,1-2H3,(H,16,17)(H,12,13,18).
What are the key properties of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).