1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one

C22H19F2N3O5 — CID 162204381

About 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one (PubChem CID 162204381) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one
• PubChem CID: 162204381
• Molecular Formula: C22H19F2N3O5
• Molecular Weight: 443.41 g/mol
• Exact Mass: 443.13
• IUPAC Name: 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one
• SMILES: O=C(Cc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1cccc(-c2ccccc2)n1
• InChI: InChI=1S/C22H19F2N3O5/c23-22(24)19(30)18(12-28)32-20(22)27-10-9-14(25-21(27)31)11-17(29)16-8-4-7-15(26-16)13-5-2-1-3-6-13/h1-10,18-20,28,30H,11-12H2/t18-,19-,20-/m1/s1
• InChIKey: ZRZOVWCMPRIPFL-VAMGGRTRSA-N
• XLogP: 1.62
• TPSA: 114.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.41
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one?

The IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one (CID 162204381) is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one?

The canonical SMILES for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one is O=C(Cc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1cccc(-c2ccccc2)n1.

What is the InChIKey of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one?

The InChIKey is ZRZOVWCMPRIPFL-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c23-22(24)19(30)18(12-28)32-20(22)27-10-9-14(25-21(27)31)11-17(29)16-8-4-7-15(26-16)13-5-2-1-3-6-13/h1-10,18-20,28,30H,11-12H2/t18-,19-,20-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one?

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one has a molecular weight of 443.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-oxo-2-(6-phenyl-2-pyridinyl)ethyl]pyrimidin-2-one is sourced from PubChem (CID 162204381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).