2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid

C25H25N3O4 — CID 135976779

About 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid

2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid (PubChem CID 135976779) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
• PubChem CID: 135976779
• Molecular Formula: C25H25N3O4
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.18
• IUPAC Name: 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)[nH]c2nc(O)c(C)n12
• InChI: InChI=1S/C25H25N3O4/c1-3-4-9-21-20(23(30)27-25-26-22(29)15(2)28(21)25)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(31)32/h5-8,10-13,29H,3-4,9,14H2,1-2H3,(H,31,32)(H,26,27,30)
• InChIKey: PUJYNFLJUQDHLB-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid (CID 135976779) is 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid is CCCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)[nH]c2nc(O)c(C)n12.

What is the InChIKey of 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?

The InChIKey is PUJYNFLJUQDHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-3-4-9-21-20(23(30)27-25-26-22(29)15(2)28(21)25)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(31)32/h5-8,10-13,29H,3-4,9,14H2,1-2H3,(H,31,32)(H,26,27,30).

What are the key properties of 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?

2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135976779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).