7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C22H26ClN5O4 — CID 4585365

IUPAC7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCCn1c(-c2ccc(OCC)c(Cl)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C22H26ClN5O4/c1-5-31-11-7-10-27-16(14-8-9-17(32-6-2)15(23)12-14)13-28-18-19(24-21(27)28)25(3)22(30)26(4)20(18)29/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyUMHLISVOBWWZMO-UHFFFAOYSA-N
MW459.93 g/mol
LogP2.83
Rot. Bonds8

About 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4585365) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4585365
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCCn1c(-c2ccc(OCC)c(Cl)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C22H26ClN5O4/c1-5-31-11-7-10-27-16(14-8-9-17(32-6-2)15(23)12-14)13-28-18-19(24-21(27)28)25(3)22(30)26(4)20(18)29/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyUMHLISVOBWWZMO-UHFFFAOYSA-N
XLogP2.83
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1044582
6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3815397
6-(3-hydroxypropyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3295685
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
6-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1044492
2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6485028
6-[2-(dimethylamino)ethyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 91901205
2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3164100
7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3944115
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 4585365) is 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is CCOCCCn1c(-c2ccc(OCC)c(Cl)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UMHLISVOBWWZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-5-31-11-7-10-27-16(14-8-9-17(32-6-2)15(23)12-14)13-28-18-19(24-21(27)28)25(3)22(30)26(4)20(18)29/h8-9,12-13H,5-7,10-11H2,1-4H3.
What are the key properties of 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 459.93 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4585365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).