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

C12H16ClN5O2 — CID 73435681

IUPAC6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCCl
InChIInChI=1S/C12H16ClN5O2/c1-7-6-18-8-9(16(2)12(20)15-10(8)19)14-11(18)17(7)5-3-4-13/h6,8-9H,3-5H2,1-2H3,(H,15,19,20)
InChIKeyVCPAYWDABLHFFB-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.34
Rot. Bonds3

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

6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73435681) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73435681
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCCl
InChIInChI=1S/C12H16ClN5O2/c1-7-6-18-8-9(16(2)12(20)15-10(8)19)14-11(18)17(7)5-3-4-13/h6,8-9H,3-5H2,1-2H3,(H,15,19,20)
InChIKeyVCPAYWDABLHFFB-UHFFFAOYSA-N
XLogP0.34
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757239
6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78211170
6-[2-(diethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369238
6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328067
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258699
6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73402359
6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757225
6-[2-(2,3-dimethylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 75264305
6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280249
4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide
CID 74776516
6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305400
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73435681) is 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCCl.
What is the InChIKey of 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is VCPAYWDABLHFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-7-6-18-8-9(16(2)12(20)15-10(8)19)14-11(18)17(7)5-3-4-13/h6,8-9H,3-5H2,1-2H3,(H,15,19,20).
What are the key properties of 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 297.75 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73435681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).