potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride

C31H37KN4O3 — CID 173053131

About potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride

potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride (PubChem CID 173053131) has the molecular formula C31H37KN4O3 and a molecular weight of 552.76 g/mol. Its IUPAC name is potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride.

Molecular Properties

• Compound Name: potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
• PubChem CID: 173053131
• Molecular Formula: C31H37KN4O3
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.25
• IUPAC Name: potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
• SMILES: CCCCc1nc(C)n(CC2CCCCC2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[H-].[K+]
• InChI: InChI=1S/C31H36N4O3.K.H/c1-3-4-14-28-27(30(36)35(21(2)32-28)20-23-10-6-5-7-11-23)19-22-15-17-24(18-16-22)25-12-8-9-13-26(25)29-33-31(37)38-34-29;;/h8-9,12-13,15-18,23H,3-7,10-11,14,19-20H2,1-2H3,(H,33,34,37);;/q;+1;-1
• InChIKey: LECNUXYRXXOEBO-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride (CID 173053131) is potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride.

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

The canonical SMILES for potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride is CCCCc1nc(C)n(CC2CCCCC2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[H-].[K+].

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

The InChIKey is LECNUXYRXXOEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3.K.H/c1-3-4-14-28-27(30(36)35(21(2)32-28)20-23-10-6-5-7-11-23)19-22-15-17-24(18-16-22)25-12-8-9-13-26(25)29-33-31(37)38-34-29;;/h8-9,12-13,15-18,23H,3-7,10-11,14,19-20H2,1-2H3,(H,33,34,37);;/q;+1;-1.

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

potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride has a molecular weight of 552.76 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride is sourced from PubChem (CID 173053131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).