[4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

C28H26FN5O4S — CID 122627883

About [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 122627883) has the molecular formula C28H26FN5O4S and a molecular weight of 547.61 g/mol. Its IUPAC name is [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
• PubChem CID: 122627883
• Molecular Formula: C28H26FN5O4S
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.17
• IUPAC Name: [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
• SMILES: Cc1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-c2nc(C)oc2-c2cnc(C)nc2)c(C)n1
• InChI: InChI=1S/C28H26FN5O4S/c1-15-13-34(17(3)32-15)25-7-6-19(20-9-24(29)23(14-35)26(10-20)39(5,36)37)8-22(25)27-28(38-18(4)33-27)21-11-30-16(2)31-12-21/h6-13,35H,14H2,1-5H3
• InChIKey: JMYWGBVRRJOTEE-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 124.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?

The IUPAC name of [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 122627883) is [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

What is the SMILES notation for [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?

The canonical SMILES for [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is Cc1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-c2nc(C)oc2-c2cnc(C)nc2)c(C)n1.

What is the InChIKey of [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?

The InChIKey is JMYWGBVRRJOTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4S/c1-15-13-34(17(3)32-15)25-7-6-19(20-9-24(29)23(14-35)26(10-20)39(5,36)37)8-22(25)27-28(38-18(4)33-27)21-11-30-16(2)31-12-21/h6-13,35H,14H2,1-5H3.

What are the key properties of [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?

[4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 547.61 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 122627883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).