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

C23H29N5O3 — CID 3164100

IUPAC2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCCn1c(C)cn2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12
InChIInChI=1S/C23H29N5O3/c1-6-31-11-7-10-26-17(4)13-27-19-20(24-22(26)27)25(5)23(30)28(21(19)29)14-18-12-15(2)8-9-16(18)3/h8-9,12-13H,6-7,10-11,14H2,1-5H3
InChIKeyJIBZCCSNWNZHEJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.55
Rot. Bonds7

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

2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3164100) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3164100
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCCn1c(C)cn2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12
InChIInChI=1S/C23H29N5O3/c1-6-31-11-7-10-26-17(4)13-27-19-20(24-22(26)27)25(5)23(30)28(21(19)29)14-18-12-15(2)8-9-16(18)3/h8-9,12-13H,6-7,10-11,14H2,1-5H3
InChIKeyJIBZCCSNWNZHEJ-UHFFFAOYSA-N
XLogP2.55
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615209
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
6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16616131
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
CID 66485660
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040
2-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 6492708
6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione
CID 7585725
6-[2-(dimethylamino)ethyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16615230
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
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-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 3164100) is 2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CCOCCCn1c(C)cn2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JIBZCCSNWNZHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-6-31-11-7-10-26-17(4)13-27-19-20(24-22(26)27)25(5)23(30)28(21(19)29)14-18-12-15(2)8-9-16(18)3/h8-9,12-13H,6-7,10-11,14H2,1-5H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 423.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3164100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).