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

C20H22ClN5O3 — CID 16623953

IUPAC6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H22ClN5O3/c1-5-29-11-10-24-18(27)16-17(23(4)20(24)28)22-19-25(12(2)13(3)26(16)19)15-8-6-14(21)7-9-15/h6-9H,5,10-11H2,1-4H3
InChIKeyYRPOMXXGQCYCBH-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.45
Rot. Bonds5

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

6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623953) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16623953
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H22ClN5O3/c1-5-29-11-10-24-18(27)16-17(23(4)20(24)28)22-19-25(12(2)13(3)26(16)19)15-8-6-14(21)7-9-15/h6-9H,5,10-11H2,1-4H3
InChIKeyYRPOMXXGQCYCBH-UHFFFAOYSA-N
XLogP2.45
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.45
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-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623960
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6463130
6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7585753
6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4899655
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16623938
ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623672
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
ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 16614305
6-(4-ethylphenyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4972526
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16623953) is 6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is CCOCCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YRPOMXXGQCYCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-5-29-11-10-24-18(27)16-17(23(4)20(24)28)22-19-25(12(2)13(3)26(16)19)15-8-6-14(21)7-9-15/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 415.88 g/mol, XLogP of 2.45, 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-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).