1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid

C23H27FN4O7S — CID 89388208

About 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid

1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid (PubChem CID 89388208) has the molecular formula C23H27FN4O7S and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid
• PubChem CID: 89388208
• Molecular Formula: C23H27FN4O7S
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid
• SMILES: COc1cc(CNC(=O)c2cc(C3=NO[C@H]([C@H]4CO[C@H](C(C)S(=O)O)CO4)C3)nc(C)n2)ccc1F
• InChI: InChI=1S/C23H27FN4O7S/c1-12(36(30)31)21-10-34-22(11-33-21)20-8-17(28-35-20)16-7-18(27-13(2)26-16)23(29)25-9-14-4-5-15(24)19(6-14)32-3/h4-7,12,20-22H,8-11H2,1-3H3,(H,25,29)(H,30,31)/t12?,20-,21-,22+/m0/s1
• InChIKey: BJAFLUJIHHIRJC-PNDZJFQJSA-N
• XLogP: 1.75
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid?

The IUPAC name of 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid (CID 89388208) is 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid.

What is the SMILES notation for 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid?

The canonical SMILES for 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid is COc1cc(CNC(=O)c2cc(C3=NO[C@H]([C@H]4CO[C@H](C(C)S(=O)O)CO4)C3)nc(C)n2)ccc1F.

What is the InChIKey of 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid?

The InChIKey is BJAFLUJIHHIRJC-PNDZJFQJSA-N. The full InChI is InChI=1S/C23H27FN4O7S/c1-12(36(30)31)21-10-34-22(11-33-21)20-8-17(28-35-20)16-7-18(27-13(2)26-16)23(29)25-9-14-4-5-15(24)19(6-14)32-3/h4-7,12,20-22H,8-11H2,1-3H3,(H,25,29)(H,30,31)/t12?,20-,21-,22+/m0/s1.

What are the key properties of 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid?

1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid has a molecular weight of 522.56 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid is sourced from PubChem (CID 89388208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).