6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

C22H28N6O2 — CID 16616131

IUPAC6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccccc1Cn1c(=O)c2c(nc3n(CCCN(C)C)c(C)cn23)n(C)c1=O
InChIInChI=1S/C22H28N6O2/c1-15-9-6-7-10-17(15)14-28-20(29)18-19(25(5)22(28)30)23-21-26(12-8-11-24(3)4)16(2)13-27(18)21/h6-7,9-10,13H,8,11-12,14H2,1-5H3
InChIKeyLUKBEOZRKPSDIJ-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.77
Rot. Bonds6

About 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 16616131) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID16616131
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccccc1Cn1c(=O)c2c(nc3n(CCCN(C)C)c(C)cn23)n(C)c1=O
InChIInChI=1S/C22H28N6O2/c1-15-9-6-7-10-17(15)14-28-20(29)18-19(25(5)22(28)30)23-21-26(12-8-11-24(3)4)16(2)13-27(18)21/h6-7,9-10,13H,8,11-12,14H2,1-5H3
InChIKeyLUKBEOZRKPSDIJ-UHFFFAOYSA-N
XLogP1.77
TPSA69.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-(dimethylamino)ethyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16615230
2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16616238
6-[2-(dimethylamino)ethyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16804999
6-[3-(dimethylamino)propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4969814
4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484869
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040
6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 41418104
2-[(2-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805007
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246
2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6485028
6-(3-ethoxypropyl)-2-[(2-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3164101
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (CID 16616131) is 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is Cc1ccccc1Cn1c(=O)c2c(nc3n(CCCN(C)C)c(C)cn23)n(C)c1=O.
What is the InChIKey of 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is LUKBEOZRKPSDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-9-6-7-10-17(15)14-28-20(29)18-19(25(5)22(28)30)23-21-26(12-8-11-24(3)4)16(2)13-27(18)21/h6-7,9-10,13H,8,11-12,14H2,1-5H3.
What are the key properties of 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 408.51 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16616131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).