3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C30H28FN5O3 — CID 143677361

About 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 143677361) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 143677361
• Molecular Formula: C30H28FN5O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCCc1nc(NC)n(-c2cccc(F)c2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C30H28FN5O3/c1-3-4-12-26-25(28(37)36(29(32-2)33-26)22-9-7-8-21(31)18-22)17-19-13-15-20(16-14-19)23-10-5-6-11-24(23)27-34-30(38)39-35-27/h5-11,13-16,18H,3-4,12,17H2,1-2H3,(H,32,33)(H,34,35,38)
• InChIKey: DJDAQBKOYVVLAN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 143677361) is 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(NC)n(-c2cccc(F)c2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is DJDAQBKOYVVLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-3-4-12-26-25(28(37)36(29(32-2)33-26)22-9-7-8-21(31)18-22)17-19-13-15-20(16-14-19)23-10-5-6-11-24(23)27-34-30(38)39-35-27/h5-11,13-16,18H,3-4,12,17H2,1-2H3,(H,32,33)(H,34,35,38).

What are the key properties of 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 525.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143677361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).