7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione

C24H24N6O3 — CID 134262490

IUPAC7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione
SMILESCCOc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4CC)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C24H24N6O3/c1-3-29-22-21(23(31)28-24(29)32)30(14-15-8-6-5-7-9-15)20(27-22)13-19-25-17-11-10-16(33-4-2)12-18(17)26-19/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H,28,31,32)
InChIKeyCPISMKNBAXDQEB-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.82
Rot. Bonds7

About 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione

7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione (PubChem CID 134262490) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione
PubChem CID134262490
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione
SMILESCCOc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4CC)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C24H24N6O3/c1-3-29-22-21(23(31)28-24(29)32)30(14-15-8-6-5-7-9-15)20(27-22)13-19-25-17-11-10-16(33-4-2)12-18(17)26-19/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H,28,31,32)
InChIKeyCPISMKNBAXDQEB-UHFFFAOYSA-N
XLogP2.82
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione (CID 134262490) is 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione is CCOc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4CC)n3Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione?
The InChIKey is CPISMKNBAXDQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-3-29-22-21(23(31)28-24(29)32)30(14-15-8-6-5-7-9-15)20(27-22)13-19-25-17-11-10-16(33-4-2)12-18(17)26-19/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H,28,31,32).
What are the key properties of 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione?
7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione has a molecular weight of 444.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione is sourced from PubChem (CID 134262490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).