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

C13H16N4O3S — CID 62026352

IUPACmethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16-5-3-4-9(16)12(19)20-2/h6,9H,3-5,7H2,1-2H3
InChIKeyDUTHOFJMRAVHGM-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.60
Rot. Bonds3

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

methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62026352) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID62026352
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16-5-3-4-9(16)12(19)20-2/h6,9H,3-5,7H2,1-2H3
InChIKeyDUTHOFJMRAVHGM-UHFFFAOYSA-N
XLogP0.60
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate (CID 62026352) is methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is DUTHOFJMRAVHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16-5-3-4-9(16)12(19)20-2/h6,9H,3-5,7H2,1-2H3.
What are the key properties of methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62026352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).