ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate

C26H25N5O4 — CID 16626855

IUPACethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4CC)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C26H25N5O4/c1-4-17-11-9-10-14-19(17)31-20(18-12-7-6-8-13-18)15-29-22-23(27-25(29)31)28(3)26(34)30(24(22)33)16-21(32)35-5-2/h6-15H,4-5,16H2,1-3H3
InChIKeyZNHGBAUPXGLXQN-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate

ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16626855) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
PubChem CID16626855
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Nameethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4CC)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C26H25N5O4/c1-4-17-11-9-10-14-19(17)31-20(18-12-7-6-8-13-18)15-29-22-23(27-25(29)31)28(3)26(34)30(24(22)33)16-21(32)35-5-2/h6-15H,4-5,16H2,1-3H3
InChIKeyZNHGBAUPXGLXQN-UHFFFAOYSA-N
XLogP2.93
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate with MolForge

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Related Compounds

6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626984
6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615242
6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183567
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623809
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040
6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1383251
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873
6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626576
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
6-(2,4-dimethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623625
6-(2,4-dimethoxyphenyl)-2-ethyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623688
6-(2,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate (CID 16626855) is ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4CC)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is ZNHGBAUPXGLXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-4-17-11-9-10-14-19(17)31-20(18-12-7-6-8-13-18)15-29-22-23(27-25(29)31)28(3)26(34)30(24(22)33)16-21(32)35-5-2/h6-15H,4-5,16H2,1-3H3.
What are the key properties of ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate?
ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 471.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16626855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).