tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C17H23N5O5S — CID 3785651

About tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 3785651) has the molecular formula C17H23N5O5S and a molecular weight of 409.47 g/mol. Its IUPAC name is tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 3785651
• Molecular Formula: C17H23N5O5S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.14
• IUPAC Name: tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C17H23N5O5S/c1-9-10(12(23)19-14(24)18-9)8-28-15-21-20-13(26-15)11-6-5-7-22(11)16(25)27-17(2,3)4/h11H,5-8H2,1-4H3,(H2,18,19,23,24)
• InChIKey: GBLDXFGWDFLXFP-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 134.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 3785651) is tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is GBLDXFGWDFLXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5S/c1-9-10(12(23)19-14(24)18-9)8-28-15-21-20-13(26-15)11-6-5-7-22(11)16(25)27-17(2,3)4/h11H,5-8H2,1-4H3,(H2,18,19,23,24).

What are the key properties of tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 3785651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).