2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide

C36H50FN5O2S — CID 59900388

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide (PubChem CID 59900388) has the molecular formula C36H50FN5O2S and a molecular weight of 635.89 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide
• PubChem CID: 59900388
• Molecular Formula: C36H50FN5O2S
• Molecular Weight: 635.89 g/mol
• Exact Mass: 635.37
• IUPAC Name: 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
• InChI: InChI=1S/C36H50FN5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-40-34(43)27-42-26-32(23-31-24-38-29-39-25-31)35(44)41-36(42)45-28-30-18-20-33(37)21-19-30/h9-10,18-21,24-26,29H,2-8,11-17,22-23,27-28H2,1H3,(H,40,43)/b10-9-
• InChIKey: YHOPZJHJUCQYMX-KTKRTIGZSA-N
• XLogP: 8.21
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.89
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide?

The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide (CID 59900388) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide.

What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide?

The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.

What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide?

The InChIKey is YHOPZJHJUCQYMX-KTKRTIGZSA-N. The full InChI is InChI=1S/C36H50FN5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-40-34(43)27-42-26-32(23-31-24-38-29-39-25-31)35(44)41-36(42)45-28-30-18-20-33(37)21-19-30/h9-10,18-21,24-26,29H,2-8,11-17,22-23,27-28H2,1H3,(H,40,43)/b10-9-.

What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide?

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide has a molecular weight of 635.89 g/mol, XLogP of 8.21, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide is sourced from PubChem (CID 59900388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).