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

C26H25N5O4 — CID 41183580

IUPAC6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C26H25N5O4/c1-5-35-20-13-11-19(12-14-20)31-21(18-9-7-6-8-10-18)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
InChIKeyFHKDBSDQNORWJB-INIZCTEOSA-N
MW471.52 g/mol
LogP3.35
Rot. Bonds6

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

6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 41183580) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID41183580
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C26H25N5O4/c1-5-35-20-13-11-19(12-14-20)31-21(18-9-7-6-8-10-18)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
InChIKeyFHKDBSDQNORWJB-INIZCTEOSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183567
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3768877
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3438364
6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 35794921
6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16762588
6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
CID 7214024
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 16615407
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623963

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 41183580) is 6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FHKDBSDQNORWJB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-5-35-20-13-11-19(12-14-20)31-21(18-9-7-6-8-10-18)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-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 471.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41183580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).