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

C12H16ClN5O2 — CID 73280249

IUPAC6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCl
InChIInChI=1S/C12H16ClN5O2/c1-6-7(2)18-8-9(14-11(18)17(6)5-4-13)16(3)12(20)15-10(8)19/h8-9H,4-5H2,1-3H3,(H,15,19,20)
InChIKeyUTKFFHFUITXIMK-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.34
Rot. Bonds2

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

6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73280249) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73280249
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCl
InChIInChI=1S/C12H16ClN5O2/c1-6-7(2)18-8-9(14-11(18)17(6)5-4-13)16(3)12(20)15-10(8)19/h8-9H,4-5H2,1-3H3,(H,15,19,20)
InChIKeyUTKFFHFUITXIMK-UHFFFAOYSA-N
XLogP0.34
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,7,8-trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284285
6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258353
6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369341
6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73435681
4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372317
6-(5-chloro-2-hydroxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74532365
6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78211170
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283007
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
6-[2-(diethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369238
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327782

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73280249) is 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCl.
What is the InChIKey of 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UTKFFHFUITXIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-6-7(2)18-8-9(14-11(18)17(6)5-4-13)16(3)12(20)15-10(8)19/h8-9H,4-5H2,1-3H3,(H,15,19,20).
What are the key properties of 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 297.75 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73280249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).