8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione

C25H26N6O3 — CID 122418820

IUPAC8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCc4nc5ccccc5[nH]4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H26N6O3/c1-3-13-30-23-21(24(32)31(14-4-2)25(30)33)28-22(29-23)16-9-11-17(12-10-16)34-15-20-26-18-7-5-6-8-19(18)27-20/h5-12H,3-4,13-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyYSADOVZNYIJGBS-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.83
Rot. Bonds8

About 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 122418820) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID122418820
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCc4nc5ccccc5[nH]4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H26N6O3/c1-3-13-30-23-21(24(32)31(14-4-2)25(30)33)28-22(29-23)16-9-11-17(12-10-16)34-15-20-26-18-7-5-6-8-19(18)27-20/h5-12H,3-4,13-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyYSADOVZNYIJGBS-UHFFFAOYSA-N
XLogP3.83
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 122418820) is 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OCc4nc5ccccc5[nH]4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is YSADOVZNYIJGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-3-13-30-23-21(24(32)31(14-4-2)25(30)33)28-22(29-23)16-9-11-17(12-10-16)34-15-20-26-18-7-5-6-8-19(18)27-20/h5-12H,3-4,13-15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 458.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 122418820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).