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

C23H25N5O4 — CID 71961845

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

ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate (PubChem CID 71961845) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate
• PubChem CID: 71961845
• Molecular Formula: C23H25N5O4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate
• SMILES: CCOC(=O)Cn1c(C)c(C)n2c3c(=O)n(CC=Cc4ccccc4)c(=O)n(C)c3nc12
• InChI: InChI=1S/C23H25N5O4/c1-5-32-18(29)14-27-15(2)16(3)28-19-20(24-22(27)28)25(4)23(31)26(21(19)30)13-9-12-17-10-7-6-8-11-17/h6-12H,5,13-14H2,1-4H3
• InChIKey: BVVHSJRIUDENDP-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate (CID 71961845) is ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate.

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

The canonical SMILES for ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate is CCOC(=O)Cn1c(C)c(C)n2c3c(=O)n(CC=Cc4ccccc4)c(=O)n(C)c3nc12.

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

The InChIKey is BVVHSJRIUDENDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-5-32-18(29)14-27-15(2)16(3)28-19-20(24-22(27)28)25(4)23(31)26(21(19)30)13-9-12-17-10-7-6-8-11-17/h6-12H,5,13-14H2,1-4H3.

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

ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate has a molecular weight of 435.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate is sourced from PubChem (CID 71961845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).