ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate

C12H16N4O3S — CID 70573317

IUPACethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(=O)n2nc(N(CC)CC)sc2n1
InChIInChI=1S/C12H16N4O3S/c1-4-15(5-2)12-14-16-9(17)7-8(10(18)19-6-3)13-11(16)20-12/h7H,4-6H2,1-3H3
InChIKeyUOFLCRQBUCBJOP-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate

ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate (PubChem CID 70573317) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
PubChem CID70573317
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Nameethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(=O)n2nc(N(CC)CC)sc2n1
InChIInChI=1S/C12H16N4O3S/c1-4-15(5-2)12-14-16-9(17)7-8(10(18)19-6-3)13-11(16)20-12/h7H,4-6H2,1-3H3
InChIKeyUOFLCRQBUCBJOP-UHFFFAOYSA-N
XLogP1.17
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate (CID 70573317) is ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate is CCOC(=O)c1cc(=O)n2nc(N(CC)CC)sc2n1.
What is the InChIKey of ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate?
The InChIKey is UOFLCRQBUCBJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-4-15(5-2)12-14-16-9(17)7-8(10(18)19-6-3)13-11(16)20-12/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate?
ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 70573317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).