2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid

C12H14N4O3S — CID 107649012

IUPAC2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid
SMILESCCc1nc(=O)n(-c2nncs2)c(CC)c1CC(=O)O
InChIInChI=1S/C12H14N4O3S/c1-3-8-7(5-10(17)18)9(4-2)16(11(19)14-8)12-15-13-6-20-12/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyZTEBUOCVUKMRLK-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.84
Rot. Bonds5

About 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid

2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid (PubChem CID 107649012) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid
PubChem CID107649012
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid
SMILESCCc1nc(=O)n(-c2nncs2)c(CC)c1CC(=O)O
InChIInChI=1S/C12H14N4O3S/c1-3-8-7(5-10(17)18)9(4-2)16(11(19)14-8)12-15-13-6-20-12/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyZTEBUOCVUKMRLK-UHFFFAOYSA-N
XLogP0.84
TPSA97.97 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 ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid (CID 107649012) is 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid is CCc1nc(=O)n(-c2nncs2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid?
The InChIKey is ZTEBUOCVUKMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-8-7(5-10(17)18)9(4-2)16(11(19)14-8)12-15-13-6-20-12/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid?
2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diethyl-2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 107649012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).