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

C23H20ClN5O3 — CID 16623963

IUPAC6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C23H20ClN5O3/c1-26-20-19(21(30)27(23(26)31)12-13-32-2)28-14-18(15-6-4-3-5-7-15)29(22(28)25-20)17-10-8-16(24)9-11-17/h3-11,14H,12-13H2,1-2H3
InChIKeyXDYAEQJOICNKKJ-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.11
Rot. Bonds5

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

6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623963) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16623963
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C23H20ClN5O3/c1-26-20-19(21(30)27(23(26)31)12-13-32-2)28-14-18(15-6-4-3-5-7-15)29(22(28)25-20)17-10-8-16(24)9-11-17/h3-11,14H,12-13H2,1-2H3
InChIKeyXDYAEQJOICNKKJ-UHFFFAOYSA-N
XLogP3.11
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623561
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389
6-(2,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626590
6-(2,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626618
6-(2,5-dimethoxyphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615754
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018390
7-(4-chlorophenyl)-6-(4-ethylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3737806
6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 82018385
2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623811
6-(4-ethoxyphenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615759

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 16623963) is 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is COCCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XDYAEQJOICNKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-26-20-19(21(30)27(23(26)31)12-13-32-2)28-14-18(15-6-4-3-5-7-15)29(22(28)25-20)17-10-8-16(24)9-11-17/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 449.90 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).