4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C15H22N6O2 — CID 73283817

IUPAC4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCCC1
InChIInChI=1S/C15H22N6O2/c1-10-9-21-11-12(18(2)15(23)17-13(11)22)16-14(21)20(10)8-7-19-5-3-4-6-19/h9,11-12H,3-8H2,1-2H3,(H,17,22,23)
InChIKeyLFVCIEOBWSJSKL-UHFFFAOYSA-N
MW318.38 g/mol
LogP-0.19
Rot. Bonds3

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

4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73283817) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73283817
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCCC1
InChIInChI=1S/C15H22N6O2/c1-10-9-21-11-12(18(2)15(23)17-13(11)22)16-14(21)20(10)8-7-19-5-3-4-6-19/h9,11-12H,3-8H2,1-2H3,(H,17,22,23)
InChIKeyLFVCIEOBWSJSKL-UHFFFAOYSA-N
XLogP-0.19
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
4,7-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
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
4,7-Dimethyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283764
6-[2-(3,5-Dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283830

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73283817) is 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCCC1.
What is the InChIKey of 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LFVCIEOBWSJSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-10-9-21-11-12(18(2)15(23)17-13(11)22)16-14(21)20(10)8-7-19-5-3-4-6-19/h9,11-12H,3-8H2,1-2H3,(H,17,22,23).
What are the key properties of 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 318.38 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73283817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).