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

C19H21N3O6S — CID 20946639

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

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 20946639) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
• PubChem CID: 20946639
• Molecular Formula: C19H21N3O6S
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.12
• IUPAC Name: (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
• SMILES: CCCc1nn2c(=O)cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)nc2s1
• InChI: InChI=1S/C19H21N3O6S/c1-5-6-15-21-22-16(23)9-12(20-19(22)29-15)10-28-18(24)11-7-13(25-2)17(27-4)14(8-11)26-3/h7-9H,5-6,10H2,1-4H3
• InChIKey: GZCFLLPJHXTJSJ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 101.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate?

The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate (CID 20946639) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate.

What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate?

The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate is CCCc1nn2c(=O)cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)nc2s1.

What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate?

The InChIKey is GZCFLLPJHXTJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-5-6-15-21-22-16(23)9-12(20-19(22)29-15)10-28-18(24)11-7-13(25-2)17(27-4)14(8-11)26-3/h7-9H,5-6,10H2,1-4H3.

What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate?

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 419.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 20946639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).