methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate

C25H22N6O3 — CID 129155283

IUPACmethyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C)cn4C)cc3)c2n1
InChIInChI=1S/C25H22N6O3/c1-15-13-30(2)22(27-15)17-10-8-16(9-11-17)14-31-23-20(28-25(31)33)12-26-21(29-23)18-6-4-5-7-19(18)24(32)34-3/h4-13H,14H2,1-3H3,(H,28,33)
InChIKeyCTRCWNPFBLVWBY-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.33
Rot. Bonds5

About methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate

methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate (PubChem CID 129155283) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
PubChem CID129155283
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Namemethyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C)cn4C)cc3)c2n1
InChIInChI=1S/C25H22N6O3/c1-15-13-30(2)22(27-15)17-10-8-16(9-11-17)14-31-23-20(28-25(31)33)12-26-21(29-23)18-6-4-5-7-19(18)24(32)34-3/h4-13H,14H2,1-3H3,(H,28,33)
InChIKeyCTRCWNPFBLVWBY-UHFFFAOYSA-N
XLogP3.33
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate?
The IUPAC name of methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate (CID 129155283) is methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate?
The canonical SMILES for methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate is COC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C)cn4C)cc3)c2n1.
What is the InChIKey of methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate?
The InChIKey is CTRCWNPFBLVWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15-13-30(2)22(27-15)17-10-8-16(9-11-17)14-31-23-20(28-25(31)33)12-26-21(29-23)18-6-4-5-7-19(18)24(32)34-3/h4-13H,14H2,1-3H3,(H,28,33).
What are the key properties of methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate?
methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate has a molecular weight of 454.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate is sourced from PubChem (CID 129155283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).