4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

C12H14N4O3S — CID 43514212

IUPAC4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCCc1nnc(CSc2nc(C)nc(C)c2C(=O)O)o1
InChIInChI=1S/C12H14N4O3S/c1-4-8-15-16-9(19-8)5-20-11-10(12(17)18)6(2)13-7(3)14-11/h4-5H2,1-3H3,(H,17,18)
InChIKeyJDFRIUTUEOYDTM-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.03
Rot. Bonds5

About 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514212) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514212
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCCc1nnc(CSc2nc(C)nc(C)c2C(=O)O)o1
InChIInChI=1S/C12H14N4O3S/c1-4-8-15-16-9(19-8)5-20-11-10(12(17)18)6(2)13-7(3)14-11/h4-5H2,1-3H3,(H,17,18)
InChIKeyJDFRIUTUEOYDTM-UHFFFAOYSA-N
XLogP2.03
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
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]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514212) is 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is CCc1nnc(CSc2nc(C)nc(C)c2C(=O)O)o1.
What is the InChIKey of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is JDFRIUTUEOYDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-4-8-15-16-9(19-8)5-20-11-10(12(17)18)6(2)13-7(3)14-11/h4-5H2,1-3H3,(H,17,18).
What are the key properties of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 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]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).