6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C16H17N5O2 — CID 78211170

IUPAC6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1Cc1ccccc1
InChIInChI=1S/C16H17N5O2/c1-10-8-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20(10)9-11-6-4-3-5-7-11/h3-8,12-13H,9H2,1-2H3,(H,18,22,23)
InChIKeyDZFZBBVXOLNIFK-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.91
Rot. Bonds2

About 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78211170) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78211170
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1Cc1ccccc1
InChIInChI=1S/C16H17N5O2/c1-10-8-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20(10)9-11-6-4-3-5-7-11/h3-8,12-13H,9H2,1-2H3,(H,18,22,23)
InChIKeyDZFZBBVXOLNIFK-UHFFFAOYSA-N
XLogP0.91
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[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-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73435681
6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328067
6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73402359
6-[2-(diethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369238
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258699
6-[2-(2,3-dimethylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 75264305
6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757225
6-benzyl-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369230
4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757239
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78211170) is 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1Cc1ccccc1.
What is the InChIKey of 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DZFZBBVXOLNIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10-8-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20(10)9-11-6-4-3-5-7-11/h3-8,12-13H,9H2,1-2H3,(H,18,22,23).
What are the key properties of 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78211170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).