2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C22H27N5O5S — CID 18578546

About 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 18578546) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 18578546
• Molecular Formula: C22H27N5O5S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.17
• IUPAC Name: 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H27N5O5S/c28-20(23-16-5-7-17(8-6-16)27(30)31)15-33-21-18-3-1-4-19(18)26(22(29)24-21)10-2-9-25-11-13-32-14-12-25/h5-8H,1-4,9-15H2,(H,23,28)
• InChIKey: RCHLGHUUJFLPRD-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	2.09
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-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 18578546) is 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The InChIKey is RCHLGHUUJFLPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c28-20(23-16-5-7-17(8-6-16)27(30)31)15-33-21-18-3-1-4-19(18)26(22(29)24-21)10-2-9-25-11-13-32-14-12-25/h5-8H,1-4,9-15H2,(H,23,28).

What are the key properties of 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 473.56 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 18578546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).