6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C24H31N5O3 — CID 16623960

IUPAC6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCOCC)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C24H31N5O3/c1-6-8-9-18-10-12-19(13-11-18)28-16(3)17(4)29-20-21(25-23(28)29)26(5)24(31)27(22(20)30)14-15-32-7-2/h10-13H,6-9,14-15H2,1-5H3
InChIKeyJYCSSIWPQRKERF-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.13
Rot. Bonds8

About 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623960) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16623960
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCOCC)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C24H31N5O3/c1-6-8-9-18-10-12-19(13-11-18)28-16(3)17(4)29-20-21(25-23(28)29)26(5)24(31)27(22(20)30)14-15-32-7-2/h10-13H,6-9,14-15H2,1-5H3
InChIKeyJYCSSIWPQRKERF-UHFFFAOYSA-N
XLogP3.13
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.13
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

6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623953
methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623964
ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623672
6-(4-ethylphenyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4972526
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6463130
9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626627
6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 4890876
methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16613890
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7585753
6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16623578
4,7,8-trimethyl-6-(4-methylphenyl)-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16623711

Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16623960) is 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCOCC)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JYCSSIWPQRKERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-6-8-9-18-10-12-19(13-11-18)28-16(3)17(4)29-20-21(25-23(28)29)26(5)24(31)27(22(20)30)14-15-32-7-2/h10-13H,6-9,14-15H2,1-5H3.
What are the key properties of 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 437.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).