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

C21H22ClN5O2 — CID 1259511

IUPAC7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(C4CCCCC4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O
InChIInChI=1S/C21H22ClN5O2/c1-24-18-17(19(28)25(2)21(24)29)26-12-16(13-8-10-14(22)11-9-13)27(20(26)23-18)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3
InChIKeyFBUBGRSTRZSVFN-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.51
Rot. Bonds2

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

7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 1259511) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID1259511
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(C4CCCCC4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O
InChIInChI=1S/C21H22ClN5O2/c1-24-18-17(19(28)25(2)21(24)29)26-12-16(13-8-10-14(22)11-9-13)27(20(26)23-18)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3
InChIKeyFBUBGRSTRZSVFN-UHFFFAOYSA-N
XLogP3.51
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 40942822
7-(4-chlorophenyl)-2,4-dimethyl-6-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 3386410
7-(4-chlorophenyl)-6-(4-ethylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3737806
6-cyclohexyl-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 4885633
7,8-dicyclohexyl-1,3-dimethylpurine-2,6-dione
CID 154715805
6-cyclopentyl-4,7-dimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 6497182
6-cyclopentyl-4,7-dimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 6463293
7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40937513
7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3944115
6-[2-(dimethylamino)ethyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 91901205
6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione
CID 6492610
6-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3827451

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 1259511) is 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(C4CCCCC4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O.
What is the InChIKey of 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FBUBGRSTRZSVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-24-18-17(19(28)25(2)21(24)29)26-12-16(13-8-10-14(22)11-9-13)27(20(26)23-18)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 411.89 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1259511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).