3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione

C26H25N5O3 — CID 4786626

IUPAC3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(Cc1coc(-c3ccccc3)n1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H25N5O3/c1-18(2)13-29-17-27-23-22(29)25(32)31(26(33)30(23)14-19-9-5-3-6-10-19)15-21-16-34-24(28-21)20-11-7-4-8-12-20/h3-12,16-18H,13-15H2,1-2H3
InChIKeyDUNRKGAGOWLVGE-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.77
Rot. Bonds7

About 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione

3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione (PubChem CID 4786626) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
PubChem CID4786626
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(Cc1coc(-c3ccccc3)n1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H25N5O3/c1-18(2)13-29-17-27-23-22(29)25(32)31(26(33)30(23)14-19-9-5-3-6-10-19)15-21-16-34-24(28-21)20-11-7-4-8-12-20/h3-12,16-18H,13-15H2,1-2H3
InChIKeyDUNRKGAGOWLVGE-UHFFFAOYSA-N
XLogP3.77
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione (CID 4786626) is 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione is CC(C)Cn1cnc2c1c(=O)n(Cc1coc(-c3ccccc3)n1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The InChIKey is DUNRKGAGOWLVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-18(2)13-29-17-27-23-22(29)25(32)31(26(33)30(23)14-19-9-5-3-6-10-19)15-21-16-34-24(28-21)20-11-7-4-8-12-20/h3-12,16-18H,13-15H2,1-2H3.
What are the key properties of 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione has a molecular weight of 455.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 4786626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).