4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione

C21H22F3N5O2 — CID 16623923

IUPAC4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N5O2/c1-12(2)9-10-27-18(30)16-17(26(4)20(27)31)25-19-28(16)11-13(3)29(19)15-7-5-14(6-8-15)21(22,23)24/h5-8,11-12H,9-10H2,1-4H3
InChIKeyIDBUKNJIQOKPIG-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.51
Rot. Bonds4

About 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 16623923) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID16623923
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N5O2/c1-12(2)9-10-27-18(30)16-17(26(4)20(27)31)25-19-28(16)11-13(3)29(19)15-7-5-14(6-8-15)21(22,23)24/h5-8,11-12H,9-10H2,1-4H3
InChIKeyIDBUKNJIQOKPIG-UHFFFAOYSA-N
XLogP3.51
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-fluorophenyl)-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7152019
6-ethyl-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16615714
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16623578
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
6-(4-bromophenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892656
2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16813415
4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
CID 45498296
6-(4-ethoxyphenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615759
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 4891036

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione (CID 16623923) is 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is IDBUKNJIQOKPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12(2)9-10-27-18(30)16-17(26(4)20(27)31)25-19-28(16)11-13(3)29(19)15-7-5-14(6-8-15)21(22,23)24/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 433.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).