8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione

C14H13BrN4O2 — CID 3093800

IUPAC8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione
SMILESCC(c1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H13BrN4O2/c1-8(9-6-4-3-5-7-9)19-10-11(16-13(19)15)18(2)14(21)17-12(10)20/h3-8H,1-2H3,(H,17,20,21)
InChIKeyMXVHGTHUSLQFTQ-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.80
Rot. Bonds2

About 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione

8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione (PubChem CID 3093800) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione
PubChem CID3093800
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione
SMILESCC(c1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H13BrN4O2/c1-8(9-6-4-3-5-7-9)19-10-11(16-13(19)15)18(2)14(21)17-12(10)20/h3-8H,1-2H3,(H,17,20,21)
InChIKeyMXVHGTHUSLQFTQ-UHFFFAOYSA-N
XLogP1.80
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Diethyl-8-phenylxanthine
CID 1328
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
B-Raf IN 14
CID 985658

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione (CID 3093800) is 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione is CC(c1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione?
The InChIKey is MXVHGTHUSLQFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-8(9-6-4-3-5-7-9)19-10-11(16-13(19)15)18(2)14(21)17-12(10)20/h3-8H,1-2H3,(H,17,20,21).
What are the key properties of 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione?
8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione has a molecular weight of 349.19 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 3093800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).