methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C12H14N4O3S — CID 21163776

IUPACmethyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)nc2sc(N3CCC(C)C3)nn12
InChIInChI=1S/C12H14N4O3S/c1-7-3-4-15(6-7)12-14-16-8(10(18)19-2)5-9(17)13-11(16)20-12/h5,7H,3-4,6H2,1-2H3
InChIKeyZLBSFOQDXGHHLZ-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.78
Rot. Bonds2

About methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 21163776) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID21163776
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Namemethyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)nc2sc(N3CCC(C)C3)nn12
InChIInChI=1S/C12H14N4O3S/c1-7-3-4-15(6-7)12-14-16-8(10(18)19-2)5-9(17)13-11(16)20-12/h5,7H,3-4,6H2,1-2H3
InChIKeyZLBSFOQDXGHHLZ-UHFFFAOYSA-N
XLogP0.78
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-pyrrolidino-7H-1,3,4-thiadiazolo-[3,2-a]pyrimidin-7-one-5-carboxylate
CID 12899659
7-oxo-2-pyrrolidin-1-yl-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
CID 12899672
Butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163767
Methyl 7-oxo-2-(2,2,5,5-tetramethylpyrrolidin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163771
ethyl 2-[di-(n-propyl)amino]-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin-7-one-5-carboxylate
CID 21163772
ethyl 2-[di-(isopropyl)-amino]-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin 7-one-5-carboxylate
CID 21163773
Ethyl 2-(diethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163775
Ethyl 2-(dibutylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163777
Methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163778
Ethyl 2-(dibutylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
CID 70572537
Ethyl 2-(dipropylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
CID 70572733
Ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
CID 70572763

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 21163776) is methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is COC(=O)c1cc(=O)nc2sc(N3CCC(C)C3)nn12.
What is the InChIKey of methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is ZLBSFOQDXGHHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-3-4-15(6-7)12-14-16-8(10(18)19-2)5-9(17)13-11(16)20-12/h5,7H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 21163776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).