6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione

C25H23N5O3 — CID 16626984

IUPAC6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12
InChIInChI=1S/C25H23N5O3/c1-4-17-10-8-9-13-19(17)30-20(18-11-6-5-7-12-18)15-28-21-22(26-24(28)30)27(3)25(33)29(23(21)32)14-16(2)31/h5-13,15H,4,14H2,1-3H3
InChIKeyJFFWGEXUTPDULQ-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.96
Rot. Bonds5

About 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16626984) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16626984
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12
InChIInChI=1S/C25H23N5O3/c1-4-17-10-8-9-13-19(17)30-20(18-11-6-5-7-12-18)15-28-21-22(26-24(28)30)27(3)25(33)29(23(21)32)14-16(2)31/h5-13,15H,4,14H2,1-3H3
InChIKeyJFFWGEXUTPDULQ-UHFFFAOYSA-N
XLogP2.96
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615242
ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
CID 16626855
6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183567
6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1383251
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623809
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873
6-(2,4-dimethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623625
6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 82018385
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-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626576
6-(2,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626618
6-(2,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626590

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 16626984) is 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12.
What is the InChIKey of 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JFFWGEXUTPDULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-4-17-10-8-9-13-19(17)30-20(18-11-6-5-7-12-18)15-28-21-22(26-24(28)30)27(3)25(33)29(23(21)32)14-16(2)31/h5-13,15H,4,14H2,1-3H3.
What are the key properties of 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 441.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16626984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).