4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C10H13N5O2 — CID 73165284

IUPAC4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1C
InChIInChI=1S/C10H13N5O2/c1-5-4-15-6-7(11-9(15)13(5)2)14(3)10(17)12-8(6)16/h4,6-7H,1-3H3,(H,12,16,17)
InChIKeyYBSBGFJBEUOOSS-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.66
Rot. Bonds

About 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73165284) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73165284
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1C
InChIInChI=1S/C10H13N5O2/c1-5-4-15-6-7(11-9(15)13(5)2)14(3)10(17)12-8(6)16/h4,6-7H,1-3H3,(H,12,16,17)
InChIKeyYBSBGFJBEUOOSS-UHFFFAOYSA-N
XLogP-0.66
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
7-Tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73281180
6-(3-Ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281639
4,7-Dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283817
6-[2-(Butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284103
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284273

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73165284) is 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1C.
What is the InChIKey of 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YBSBGFJBEUOOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-5-4-15-6-7(11-9(15)13(5)2)14(3)10(17)12-8(6)16/h4,6-7H,1-3H3,(H,12,16,17).
What are the key properties of 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 235.25 g/mol, XLogP of -0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73165284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).