ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate

C25H22FN5O4 — CID 16623593

IUPACethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C25H22FN5O4/c1-4-35-23(33)16-9-11-18(12-10-16)31-15(2)13-29-20-21(27-24(29)31)28(3)25(34)30(22(20)32)14-17-7-5-6-8-19(17)26/h5-13H,4,14H2,1-3H3
InChIKeyAGAGZTZKGWFJSI-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate

ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate (PubChem CID 16623593) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate
PubChem CID16623593
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Nameethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C25H22FN5O4/c1-4-35-23(33)16-9-11-18(12-10-16)31-15(2)13-29-20-21(27-24(29)31)28(3)25(34)30(22(20)32)14-17-7-5-6-8-19(17)26/h5-13H,4,14H2,1-3H3
InChIKeyAGAGZTZKGWFJSI-UHFFFAOYSA-N
XLogP2.81
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate (CID 16623593) is ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate?
The InChIKey is AGAGZTZKGWFJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-4-35-23(33)16-9-11-18(12-10-16)31-15(2)13-29-20-21(27-24(29)31)28(3)25(34)30(22(20)32)14-17-7-5-6-8-19(17)26/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate?
ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate has a molecular weight of 475.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate is sourced from PubChem (CID 16623593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).