3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C32H30FN4O4- — CID 59469398

About 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59469398) has the molecular formula C32H30FN4O4- and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

• Compound Name: 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• PubChem CID: 59469398
• Molecular Formula: C32H30FN4O4-
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• SMILES: CCCc1nc(C)c(-c2ccc(OC(C)C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1F
• InChI: InChI=1S/C32H31FN4O4/c1-5-8-28-34-20(4)29(21-13-15-24(16-14-21)40-19(2)3)31(38)37(28)18-23-12-11-22(17-27(23)33)25-9-6-7-10-26(25)30-35-32(39)41-36-30/h6-7,9-17,19H,5,8,18H2,1-4H3,(H,35,36,39)/p-1
• InChIKey: LLRXJPZRJNHJAL-UHFFFAOYSA-M
• XLogP: 5.94
• TPSA: 106.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The IUPAC name of 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59469398) is 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

What is the SMILES notation for 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The canonical SMILES for 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCc1nc(C)c(-c2ccc(OC(C)C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1F.

What is the InChIKey of 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The InChIKey is LLRXJPZRJNHJAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31FN4O4/c1-5-8-28-34-20(4)29(21-13-15-24(16-14-21)40-19(2)3)31(38)37(28)18-23-12-11-22(17-27(23)33)25-9-6-7-10-26(25)30-35-32(39)41-36-30/h6-7,9-17,19H,5,8,18H2,1-4H3,(H,35,36,39)/p-1.

What are the key properties of 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 553.61 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-fluoro-4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59469398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).