2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C18H19FN4O3S — CID 50927342

About 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 50927342) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 50927342
• Molecular Formula: C18H19FN4O3S
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.12
• IUPAC Name: 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C18H19FN4O3S/c1-11-9-14-16(21-11)17(25)23(13-5-3-12(19)4-6-13)18(22-14)27-10-15(24)20-7-8-26-2/h3-6,9,21H,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: SOPZRJWNBDPDQG-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 50927342) is 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is SOPZRJWNBDPDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-11-9-14-16(21-11)17(25)23(13-5-3-12(19)4-6-13)18(22-14)27-10-15(24)20-7-8-26-2/h3-6,9,21H,7-8,10H2,1-2H3,(H,20,24).

What are the key properties of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 390.44 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 50927342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).