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

C33H32FN4O4- — CID 59469411

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

3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59469411) has the molecular formula C33H32FN4O4- and a molecular weight of 567.64 g/mol. Its IUPAC name is 3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• PubChem CID: 59469411
• Molecular Formula: C33H32FN4O4-
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.24
• IUPAC Name: 3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• SMILES: CCCc1nc(CC)c(-c2ccc(OC(C)C)cc2F)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1
• InChI: InChI=1S/C33H33FN4O4/c1-5-9-29-35-28(6-2)30(26-17-16-23(18-27(26)34)41-20(3)4)32(39)38(29)19-21-12-14-22(15-13-21)24-10-7-8-11-25(24)31-36-33(40)42-37-31/h7-8,10-18,20H,5-6,9,19H2,1-4H3,(H,36,37,40)/p-1
• InChIKey: YVTCHNQEKOJWJZ-UHFFFAOYSA-M
• XLogP: 6.19
• TPSA: 106.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59469411) is 3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

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

The canonical SMILES for 3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCc1nc(CC)c(-c2ccc(OC(C)C)cc2F)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.

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

The InChIKey is YVTCHNQEKOJWJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33FN4O4/c1-5-9-29-35-28(6-2)30(26-17-16-23(18-27(26)34)41-20(3)4)32(39)38(29)19-21-12-14-22(15-13-21)24-10-7-8-11-25(24)31-36-33(40)42-37-31/h7-8,10-18,20H,5-6,9,19H2,1-4H3,(H,36,37,40)/p-1.

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

3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 567.64 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-ethyl-5-(2-fluoro-4-propan-2-yloxyphenyl)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59469411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).