ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C14H20N4O3S — CID 21163773

About ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 21163773) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
• PubChem CID: 21163773
• Molecular Formula: C14H20N4O3S
• Molecular Weight: 324.41 g/mol
• Exact Mass: 324.13
• IUPAC Name: ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cc(=O)nc2sc(N(C(C)C)C(C)C)nn12
• InChI: InChI=1S/C14H20N4O3S/c1-6-21-12(20)10-7-11(19)15-13-18(10)16-14(22-13)17(8(2)3)9(4)5/h7-9H,6H2,1-5H3
• InChIKey: AEXIOLXQNJQQGF-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 76.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.41
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 21163773) is ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(N(C(C)C)C(C)C)nn12.

What is the InChIKey of ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?

The InChIKey is AEXIOLXQNJQQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-6-21-12(20)10-7-11(19)15-13-18(10)16-14(22-13)17(8(2)3)9(4)5/h7-9H,6H2,1-5H3.

What are the key properties of ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?

ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 21163773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).