3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C₃₁H₃₂N₆O₄ — CID 153392786

About 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 153392786) has the molecular formula C₃₁H₃₂N₆O₄ and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 153392786
• Molecular Formula: C₃₁H₃₂N₆O₄
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCc1nc(C)c(Cc2nc(C3CCCC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C31H32N6O4/c1-3-8-26-32-19(2)25(17-27-33-28(35-40-27)22-9-4-5-10-22)30(38)37(26)18-20-13-15-21(16-14-20)23-11-6-7-12-24(23)29-34-31(39)41-36-29/h6-7,11-16,22H,3-5,8-10,17-18H2,1-2H3,(H,34,36,39)
• InChIKey: LVCKYBDJBOXRPV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 132.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 153392786) is 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc(C)c(Cc2nc(C3CCCC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is LVCKYBDJBOXRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-3-8-26-32-19(2)25(17-27-33-28(35-40-27)22-9-4-5-10-22)30(38)37(26)18-20-13-15-21(16-14-20)23-11-6-7-12-24(23)29-34-31(39)41-36-29/h6-7,11-16,22H,3-5,8-10,17-18H2,1-2H3,(H,34,36,39).

What are the key properties of 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 552.64 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 153392786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153392786 — identifiers, structure, computed properties (public domain)

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