6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C16H19N5O2 — CID 73276828

IUPAC6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(N2CCN3C2=NC2C3C(=O)NC(=O)N2C)c1C
InChIInChI=1S/C16H19N5O2/c1-9-5-4-6-11(10(9)2)20-7-8-21-12-13(17-15(20)21)19(3)16(23)18-14(12)22/h4-6,12-13H,7-8H2,1-3H3,(H,18,22,23)
InChIKeyIXWPGNGOZRYHJW-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.67
Rot. Bonds1

About 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73276828) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73276828
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(N2CCN3C2=NC2C3C(=O)NC(=O)N2C)c1C
InChIInChI=1S/C16H19N5O2/c1-9-5-4-6-11(10(9)2)20-7-8-21-12-13(17-15(20)21)19(3)16(23)18-14(12)22/h4-6,12-13H,7-8H2,1-3H3,(H,18,22,23)
InChIKeyIXWPGNGOZRYHJW-UHFFFAOYSA-N
XLogP0.67
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[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

ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate
CID 73276820
6-(2,3-dimethylphenyl)-4-methyl-2-[(3-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73328822
6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78208143
4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372317
4-methyl-6-(2-methylphenyl)-2-[(2-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78372305
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
1-(2,3-dimethylphenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 79776984
6-[2-(2,3-dimethylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 75264305
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74688159
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
methyl 2-[4-[3-methyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 167998575
4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78331358

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 73276828) is 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is Cc1cccc(N2CCN3C2=NC2C3C(=O)NC(=O)N2C)c1C.
What is the InChIKey of 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is IXWPGNGOZRYHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-9-5-4-6-11(10(9)2)20-7-8-21-12-13(17-15(20)21)19(3)16(23)18-14(12)22/h4-6,12-13H,7-8H2,1-3H3,(H,18,22,23).
What are the key properties of 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 313.36 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73276828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).