7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H22N4O2S — CID 133356834

About 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133356834) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 133356834
• Molecular Formula: C18H22N4O2S
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.15
• IUPAC Name: 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: CCc1cc(=O)n2nc(N(CC)CC(O)c3ccc(C)cc3)sc2n1
• InChI: InChI=1S/C18H22N4O2S/c1-4-14-10-16(24)22-17(19-14)25-18(20-22)21(5-2)11-15(23)13-8-6-12(3)7-9-13/h6-10,15,23H,4-5,11H2,1-3H3
• InChIKey: IVGXGSIRSAHUSB-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 70.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133356834) is 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N(CC)CC(O)c3ccc(C)cc3)sc2n1.

What is the InChIKey of 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is IVGXGSIRSAHUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-14-10-16(24)22-17(19-14)25-18(20-22)21(5-2)11-15(23)13-8-6-12(3)7-9-13/h6-10,15,23H,4-5,11H2,1-3H3.

What are the key properties of 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 358.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133356834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).