2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C22H27N5O4 — CID 16615209

IUPAC2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4n(CCOCCO)c(C)cn34)n(C)c2=O)c1
InChIInChI=1S/C22H27N5O4/c1-14-5-6-15(2)17(11-14)13-27-20(29)18-19(24(4)22(27)30)23-21-25(7-9-31-10-8-28)16(3)12-26(18)21/h5-6,11-12,28H,7-10,13H2,1-4H3
InChIKeyRMBAHFQPYWLODY-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.13
Rot. Bonds7

About 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16615209) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16615209
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4n(CCOCCO)c(C)cn34)n(C)c2=O)c1
InChIInChI=1S/C22H27N5O4/c1-14-5-6-15(2)17(11-14)13-27-20(29)18-19(24(4)22(27)30)23-21-25(7-9-31-10-8-28)16(3)12-26(18)21/h5-6,11-12,28H,7-10,13H2,1-4H3
InChIKeyRMBAHFQPYWLODY-UHFFFAOYSA-N
XLogP1.13
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3164100
4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
CID 66485660
2-[(2-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805007
2-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 6492708
6-(2,5-dimethylphenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484820
6-[2-(dimethylamino)ethyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16615230
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040
2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6485028
6-(3-ethoxypropyl)-2-[(2-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3164101
2-(3-hydroxypropyl)-4,7-dimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492188

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16615209) is 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(CCOCCO)c(C)cn34)n(C)c2=O)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RMBAHFQPYWLODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14-5-6-15(2)17(11-14)13-27-20(29)18-19(24(4)22(27)30)23-21-25(7-9-31-10-8-28)16(3)12-26(18)21/h5-6,11-12,28H,7-10,13H2,1-4H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 425.49 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16615209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).