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

C24H23N5O4 — CID 16623811

IUPAC2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C24H23N5O4/c1-26-21-20(22(31)27(24(26)32)12-7-13-30)28-15-19(16-8-4-3-5-9-16)29(23(28)25-21)17-10-6-11-18(14-17)33-2/h3-6,8-11,14-15,30H,7,12-13H2,1-2H3
InChIKeyLKKKFIZRZKHNMM-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.20
Rot. Bonds6

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

2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623811) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16623811
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C24H23N5O4/c1-26-21-20(22(31)27(24(26)32)12-7-13-30)28-15-19(16-8-4-3-5-9-16)29(23(28)25-21)17-10-6-11-18(14-17)33-2/h3-6,8-11,14-15,30H,7,12-13H2,1-2H3
InChIKeyLKKKFIZRZKHNMM-UHFFFAOYSA-N
XLogP2.20
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873
6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018390
7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4527780
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389
6-(2,5-dimethoxyphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615754
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623561
6-(2,4-dimethoxyphenyl)-2-ethyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623688
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
6-(3-hydroxypropyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3295685
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
7-(4-methoxyphenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1202724
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 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 16623811) is 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is COc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)c1.
What is the InChIKey of 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LKKKFIZRZKHNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-26-21-20(22(31)27(24(26)32)12-7-13-30)28-15-19(16-8-4-3-5-9-16)29(23(28)25-21)17-10-6-11-18(14-17)33-2/h3-6,8-11,14-15,30H,7,12-13H2,1-2H3.
What are the key properties of 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 445.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).