ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate

C22H23N5O5 — CID 16614305

About ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate

ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate (PubChem CID 16614305) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
• PubChem CID: 16614305
• Molecular Formula: C22H23N5O5
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.17
• IUPAC Name: ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1
• InChI: InChI=1S/C22H23N5O5/c1-6-32-20(30)15-7-9-16(10-8-15)26-13(3)14(4)27-17-18(23-21(26)27)24(5)22(31)25(19(17)29)11-12(2)28/h7-10H,6,11H2,1-5H3
• InChIKey: PEAHPYUDQPAEHS-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 109.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate?

The IUPAC name of ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate (CID 16614305) is ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate.

What is the SMILES notation for ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate?

The canonical SMILES for ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1.

What is the InChIKey of ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate?

The InChIKey is PEAHPYUDQPAEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-6-32-20(30)15-7-9-16(10-8-15)26-13(3)14(4)27-17-18(23-21(26)27)24(5)22(31)25(19(17)29)11-12(2)28/h7-10H,6,11H2,1-5H3.

What are the key properties of ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate?

ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate has a molecular weight of 437.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate is sourced from PubChem (CID 16614305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).