6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C18H29N7O2 — CID 73284273

About 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73284273) has the molecular formula C18H29N7O2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73284273
• Molecular Formula: C18H29N7O2
• Molecular Weight: 375.48 g/mol
• Exact Mass: 375.24
• IUPAC Name: 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CCN1CCN(CCN2C3=NC4C(C(=O)NC(=O)N4C)N3C(C)=C2C)CC1
• InChI: InChI=1S/C18H29N7O2/c1-5-22-6-8-23(9-7-22)10-11-24-12(2)13(3)25-14-15(19-17(24)25)21(4)18(27)20-16(14)26/h14-15H,5-11H2,1-4H3,(H,20,26,27)
• InChIKey: ZNZJNUUCRQZFSE-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 74.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.48
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73284273) is 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCN1CCN(CCN2C3=NC4C(C(=O)NC(=O)N4C)N3C(C)=C2C)CC1.

What is the InChIKey of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is ZNZJNUUCRQZFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O2/c1-5-22-6-8-23(9-7-22)10-11-24-12(2)13(3)25-14-15(19-17(24)25)21(4)18(27)20-16(14)26/h14-15H,5-11H2,1-4H3,(H,20,26,27).

What are the key properties of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 375.48 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73284273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).