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

C21H19N5O4S — CID 26843670

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

N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 26843670) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• PubChem CID: 26843670
• Molecular Formula: C21H19N5O4S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.12
• IUPAC Name: N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H19N5O4S/c27-19(23-15-4-6-16(7-5-15)26(29)30)13-31-20-17-2-1-3-18(17)25(21(28)24-20)12-14-8-10-22-11-9-14/h4-11H,1-3,12-13H2,(H,23,27)
• InChIKey: BECMHPJRGQSALM-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 120.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 26843670) is N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is BECMHPJRGQSALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c27-19(23-15-4-6-16(7-5-15)26(29)30)13-31-20-17-2-1-3-18(17)25(21(28)24-20)12-14-8-10-22-11-9-14/h4-11H,1-3,12-13H2,(H,23,27).

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

N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 437.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 26843670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).