6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate

C22H19FN5O5S- — CID 89183314

About 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate

6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate (PubChem CID 89183314) has the molecular formula C22H19FN5O5S- and a molecular weight of 484.49 g/mol. Its IUPAC name is 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate.

Molecular Properties

• Compound Name: 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate
• PubChem CID: 89183314
• Molecular Formula: C22H19FN5O5S-
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.11
• IUPAC Name: 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate
• SMILES: COc1cc(CNC(=O)c2cc(C3=NOC(c4ccc(S(=O)[O-])cn4)C3)nc(C)n2)ccc1F
• InChI: InChI=1S/C22H20FN5O5S/c1-12-26-17(18-9-21(33-28-18)16-6-4-14(11-24-16)34(30)31)8-19(27-12)22(29)25-10-13-3-5-15(23)20(7-13)32-2/h3-8,11,21H,9-10H2,1-2H3,(H,25,29)(H,30,31)/p-1
• InChIKey: BOQLLYCTEPYGSP-UHFFFAOYSA-M
• XLogP: 2.36
• TPSA: 138.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
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 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate?

The IUPAC name of 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate (CID 89183314) is 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate.

What is the SMILES notation for 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate?

The canonical SMILES for 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate is COc1cc(CNC(=O)c2cc(C3=NOC(c4ccc(S(=O)[O-])cn4)C3)nc(C)n2)ccc1F.

What is the InChIKey of 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate?

The InChIKey is BOQLLYCTEPYGSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20FN5O5S/c1-12-26-17(18-9-21(33-28-18)16-6-4-14(11-24-16)34(30)31)8-19(27-12)22(29)25-10-13-3-5-15(23)20(7-13)32-2/h3-8,11,21H,9-10H2,1-2H3,(H,25,29)(H,30,31)/p-1.

What are the key properties of 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate?

6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate has a molecular weight of 484.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate is sourced from PubChem (CID 89183314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).