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

C18H22N6O2 — CID 73328067

IUPAC6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCNc1ccccc1
InChIInChI=1S/C18H22N6O2/c1-12-11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23(12)10-6-9-19-13-7-4-3-5-8-13/h3-5,7-8,11,14-15,19H,6,9-10H2,1-2H3,(H,21,25,26)
InChIKeyZKCJFZJYCKFXBX-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.21
Rot. Bonds5

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

6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73328067) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73328067
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCNc1ccccc1
InChIInChI=1S/C18H22N6O2/c1-12-11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23(12)10-6-9-19-13-7-4-3-5-8-13/h3-5,7-8,11,14-15,19H,6,9-10H2,1-2H3,(H,21,25,26)
InChIKeyZKCJFZJYCKFXBX-UHFFFAOYSA-N
XLogP1.21
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78211170
6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73435681
6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757225
6-[2-(2,3-dimethylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 75264305
4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757239
6-[2-(diethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369238
6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281611
6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74776157
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173
4,7-dimethyl-2-(2-phenylethyl)-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73326739
3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 73181223

Frequently Asked Questions

What is the IUPAC name of 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73328067) is 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCNc1ccccc1.
What is the InChIKey of 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZKCJFZJYCKFXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12-11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23(12)10-6-9-19-13-7-4-3-5-8-13/h3-5,7-8,11,14-15,19H,6,9-10H2,1-2H3,(H,21,25,26).
What are the key properties of 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 354.41 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73328067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).