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

C26H25N5O3 — CID 41183567

IUPAC6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12
InChIInChI=1S/C26H25N5O3/c1-5-18-11-9-10-14-20(18)31-21(19-12-7-6-8-13-19)15-29-22-23(27-25(29)31)28(4)26(34)30(24(22)33)16(2)17(3)32/h6-16H,5H2,1-4H3/t16-/m0/s1
InChIKeyVOJHVHYBOKQHFR-INIZCTEOSA-N
MW455.52 g/mol
LogP3.52
Rot. Bonds5

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

6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 41183567) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID41183567
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12
InChIInChI=1S/C26H25N5O3/c1-5-18-11-9-10-14-20(18)31-21(19-12-7-6-8-13-19)15-29-22-23(27-25(29)31)28(4)26(34)30(24(22)33)16(2)17(3)32/h6-16H,5H2,1-4H3/t16-/m0/s1
InChIKeyVOJHVHYBOKQHFR-INIZCTEOSA-N
XLogP3.52
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183580
6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
CID 7214024
6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1383251
ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
CID 16626855
6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615242
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 16615407
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873
7-(4-chlorophenyl)-2,4-dimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 3386410
6-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4655266

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 41183567) is 6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12.
What is the InChIKey of 6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is VOJHVHYBOKQHFR-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-5-18-11-9-10-14-20(18)31-21(19-12-7-6-8-13-19)15-29-22-23(27-25(29)31)28(4)26(34)30(24(22)33)16(2)17(3)32/h6-16H,5H2,1-4H3/t16-/m0/s1.
What are the key properties of 6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 455.52 g/mol, XLogP of 3.52, 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-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41183567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).