2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H28N4O2S — CID 50803625

About 2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803625) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 50803625
• Molecular Formula: C21H28N4O2S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.19
• IUPAC Name: 2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: CCc1nn2c(=O)cc(CN(CCOC)Cc3ccc(C(C)C)cc3)nc2s1
• InChI: InChI=1S/C21H28N4O2S/c1-5-19-23-25-20(26)12-18(22-21(25)28-19)14-24(10-11-27-4)13-16-6-8-17(9-7-16)15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3
• InChIKey: FNCAKUDCAJUMQK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 59.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803625) is 2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

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

The canonical SMILES for 2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(CCOC)Cc3ccc(C(C)C)cc3)nc2s1.

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

The InChIKey is FNCAKUDCAJUMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-5-19-23-25-20(26)12-18(22-21(25)28-19)14-24(10-11-27-4)13-16-6-8-17(9-7-16)15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3.

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

2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 400.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).