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

C23H27N5O4 — CID 6484837

IUPAC2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccccc1-n1c(C)cn2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n(C)c3nc12
InChIInChI=1S/C23H27N5O4/c1-7-32-16-11-9-8-10-15(16)28-14(2)12-26-18-19(24-21(26)28)25(6)22(31)27(20(18)30)13-17(29)23(3,4)5/h8-12H,7,13H2,1-6H3
InChIKeyGASJBADVWLZTNP-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.46
Rot. Bonds5

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

2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 6484837) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID6484837
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccccc1-n1c(C)cn2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n(C)c3nc12
InChIInChI=1S/C23H27N5O4/c1-7-32-16-11-9-8-10-15(16)28-14(2)12-26-18-19(24-21(26)28)25(6)22(31)27(20(18)30)13-17(29)23(3,4)5/h8-12H,7,13H2,1-6H3
InChIKeyGASJBADVWLZTNP-UHFFFAOYSA-N
XLogP2.46
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 6484837) is 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CCOc1ccccc1-n1c(C)cn2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n(C)c3nc12.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is GASJBADVWLZTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-7-32-16-11-9-8-10-15(16)28-14(2)12-26-18-19(24-21(26)28)25(6)22(31)27(20(18)30)13-17(29)23(3,4)5/h8-12H,7,13H2,1-6H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 437.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6484837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).