8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

C19H19BrN4O3 — CID 66753452

IUPAC8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC=C(C)Cn1c(Br)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C19H19BrN4O3/c1-4-12(2)10-23-15-16(21-18(23)20)22(3)19(27)24(17(15)26)11-14(25)13-8-6-5-7-9-13/h4-9H,10-11H2,1-3H3
InChIKeyZLYNWZDJHMSACM-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.51
Rot. Bonds5

About 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (PubChem CID 66753452) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
PubChem CID66753452
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC=C(C)Cn1c(Br)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C19H19BrN4O3/c1-4-12(2)10-23-15-16(21-18(23)20)22(3)19(27)24(17(15)26)11-14(25)13-8-6-5-7-9-13/h4-9H,10-11H2,1-3H3
InChIKeyZLYNWZDJHMSACM-UHFFFAOYSA-N
XLogP2.51
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 73350649
[1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid
CID 174473771
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
CID 15643349
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16589490
8-[[(1S,2R)-2-aminocyclohexyl]methoxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11533082
8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69451868
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953432
8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953431
8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11685887
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 87135768

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (CID 66753452) is 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is CC=C(C)Cn1c(Br)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The InChIKey is ZLYNWZDJHMSACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-4-12(2)10-23-15-16(21-18(23)20)22(3)19(27)24(17(15)26)11-14(25)13-8-6-5-7-9-13/h4-9H,10-11H2,1-3H3.
What are the key properties of 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione has a molecular weight of 431.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 66753452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).