2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C21H25N5O5S — CID 29057814

About 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 29057814) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 29057814
• Molecular Formula: C21H25N5O5S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.16
• IUPAC Name: 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H25N5O5S/c27-19(22-16-5-1-2-6-18(16)26(29)30)14-32-20-15-4-3-7-17(15)25(21(28)23-20)9-8-24-10-12-31-13-11-24/h1-2,5-6H,3-4,7-14H2,(H,22,27)
• InChIKey: BFYHTQNISGXRNC-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 29057814) is 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The InChIKey is BFYHTQNISGXRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c27-19(22-16-5-1-2-6-18(16)26(29)30)14-32-20-15-4-3-7-17(15)25(21(28)23-20)9-8-24-10-12-31-13-11-24/h1-2,5-6H,3-4,7-14H2,(H,22,27).

What are the key properties of 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 459.53 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 29057814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).