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

C18H20BrN5O2 — CID 73284242

IUPAC6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCN1C(=O)C2C(N=C3N(c4ccc(Br)cc4)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C18H20BrN5O2/c1-4-9-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-7-5-12(19)6-8-13/h5-8,10,14-15H,4,9H2,1-3H3
InChIKeyGNMLRKCGVVVQEG-UHFFFAOYSA-N
MW418.30 g/mol
LogP2.80
Rot. Bonds3

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

6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73284242) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73284242
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCN1C(=O)C2C(N=C3N(c4ccc(Br)cc4)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C18H20BrN5O2/c1-4-9-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-7-5-12(19)6-8-13/h5-8,10,14-15H,4,9H2,1-3H3
InChIKeyGNMLRKCGVVVQEG-UHFFFAOYSA-N
XLogP2.80
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(3-methoxyphenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590425
6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281617
2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507931
4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369187
6-(4-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305339
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369523
6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281328
4,7-dimethyl-2-(2-phenylethyl)-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73326739
2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284126
4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73284124
6-(4-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292
2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507921

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73284242) is 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCN1C(=O)C2C(N=C3N(c4ccc(Br)cc4)C(C)=CN32)N(C)C1=O.
What is the InChIKey of 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is GNMLRKCGVVVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-4-9-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-7-5-12(19)6-8-13/h5-8,10,14-15H,4,9H2,1-3H3.
What are the key properties of 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 418.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73284242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).