2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide

C28H29FN4O4S — CID 142471117

About 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide

2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide (PubChem CID 142471117) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide
• PubChem CID: 142471117
• Molecular Formula: C28H29FN4O4S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide
• SMILES: O=C(CF)NCC(Cc1ccc(C#Cc2ccc(CN3CCS(=O)CC3)cc2)cc1)c1nc[nH]c(=O)c1O
• InChI: InChI=1S/C28H29FN4O4S/c29-16-25(34)30-17-24(26-27(35)28(36)32-19-31-26)15-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)18-33-11-13-38(37)14-12-33/h3-10,19,24,35H,11-18H2,(H,30,34)(H,31,32,36)
• InChIKey: VVFYJVPAUQTYPD-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide?

The IUPAC name of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide (CID 142471117) is 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide.

What is the SMILES notation for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide?

The canonical SMILES for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide is O=C(CF)NCC(Cc1ccc(C#Cc2ccc(CN3CCS(=O)CC3)cc2)cc1)c1nc[nH]c(=O)c1O.

What is the InChIKey of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide?

The InChIKey is VVFYJVPAUQTYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c29-16-25(34)30-17-24(26-27(35)28(36)32-19-31-26)15-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)18-33-11-13-38(37)14-12-33/h3-10,19,24,35H,11-18H2,(H,30,34)(H,31,32,36).

What are the key properties of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide?

2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide has a molecular weight of 536.63 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propyl]acetamide is sourced from PubChem (CID 142471117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).