2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C20H24BrN5O2 — CID 73284126

IUPAC2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCC(C)N1C(C)=CN2C1=NC1C2C(=O)N(Cc2ccc(Br)cc2)C(=O)N1C
InChIInChI=1S/C20H24BrN5O2/c1-5-12(2)26-13(3)10-24-16-17(22-19(24)26)23(4)20(28)25(18(16)27)11-14-6-8-15(21)9-7-14/h6-10,12,16-17H,5,11H2,1-4H3
InChIKeyLUKHWRMJXGLXOY-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.18
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73284126) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73284126
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCC(C)N1C(C)=CN2C1=NC1C2C(=O)N(Cc2ccc(Br)cc2)C(=O)N1C
InChIInChI=1S/C20H24BrN5O2/c1-5-12(2)26-13(3)10-24-16-17(22-19(24)26)23(4)20(28)25(18(16)27)11-14-6-8-15(21)9-7-14/h6-10,12,16-17H,5,11H2,1-4H3
InChIKeyLUKHWRMJXGLXOY-UHFFFAOYSA-N
XLogP3.18
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284242
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
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
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372401
2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280413
2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73281507
4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73283237
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370991
2-(2-methoxyethyl)-4,7-dimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328686
2-[(3-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281618

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73284126) is 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCC(C)N1C(C)=CN2C1=NC1C2C(=O)N(Cc2ccc(Br)cc2)C(=O)N1C.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LUKHWRMJXGLXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2/c1-5-12(2)26-13(3)10-24-16-17(22-19(24)26)23(4)20(28)25(18(16)27)11-14-6-8-15(21)9-7-14/h6-10,12,16-17H,5,11H2,1-4H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 446.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73284126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).