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

C16H25N7O2 — CID 73259411

IUPAC4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(C)CC1
InChIInChI=1S/C16H25N7O2/c1-11-10-23-12-13(20(3)16(25)18-14(12)24)17-15(23)22(11)9-8-21-6-4-19(2)5-7-21/h10,12-13H,4-9H2,1-3H3,(H,18,24,25)
InChIKeyFZPWCNATYNVLIJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP-1.04
Rot. Bonds3

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

4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73259411) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73259411
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(C)CC1
InChIInChI=1S/C16H25N7O2/c1-11-10-23-12-13(20(3)16(25)18-14(12)24)17-15(23)22(11)9-8-21-6-4-19(2)5-7-21/h10,12-13H,4-9H2,1-3H3,(H,18,24,25)
InChIKeyFZPWCNATYNVLIJ-UHFFFAOYSA-N
XLogP-1.04
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,6,7-Trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73165284
4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
4,7,8-Trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide
CID 73259043
6-[3-(Azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259112
4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
1-[3-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
CID 73259540
1-[2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperidine-4-carboxamide
CID 73259700
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924
6-Hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280926
6-(3-Ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281639

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73259411) is 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(C)CC1.
What is the InChIKey of 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FZPWCNATYNVLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-11-10-23-12-13(20(3)16(25)18-14(12)24)17-15(23)22(11)9-8-21-6-4-19(2)5-7-21/h10,12-13H,4-9H2,1-3H3,(H,18,24,25).
What are the key properties of 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 347.42 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73259411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).