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

C18H20ClN5O2 — CID 73280290

IUPAC2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)N(Cc2ccccc2)C(=O)N3C)N1CCCl
InChIInChI=1S/C18H20ClN5O2/c1-12-10-23-14-15(20-17(23)22(12)9-8-19)21(2)18(26)24(16(14)25)11-13-6-4-3-5-7-13/h3-7,10,14-15H,8-9,11H2,1-2H3
InChIKeyNWQSSXXUYBTPTD-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.86
Rot. Bonds4

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

2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73280290) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73280290
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)N(Cc2ccccc2)C(=O)N3C)N1CCCl
InChIInChI=1S/C18H20ClN5O2/c1-12-10-23-14-15(20-17(23)22(12)9-8-19)21(2)18(26)24(16(14)25)11-13-6-4-3-5-7-13/h3-7,10,14-15H,8-9,11H2,1-2H3
InChIKeyNWQSSXXUYBTPTD-UHFFFAOYSA-N
XLogP1.86
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
4,7-dimethyl-2-(2-phenylethyl)-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73326739
2-[(3-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281618
6-benzyl-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369230
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173
2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid
CID 73402595
6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74776157
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370991
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
6-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281488
6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78211170
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372401

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73280290) is 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)N(Cc2ccccc2)C(=O)N3C)N1CCCl.
What is the InChIKey of 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NWQSSXXUYBTPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-12-10-23-14-15(20-17(23)22(12)9-8-19)21(2)18(26)24(16(14)25)11-13-6-4-3-5-7-13/h3-7,10,14-15H,8-9,11H2,1-2H3.
What are the key properties of 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 373.84 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73280290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).