8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione

C10H13BrN4O2 — CID 82463734

IUPAC8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(Br)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C10H13BrN4O2/c1-5(2)15-7-6(12-9(15)11)8(16)14(4)10(17)13(7)3/h5H,1-4H3
InChIKeyPBHVQNQLBGMYPV-UHFFFAOYSA-N
MW301.14 g/mol
LogP0.78
Rot. Bonds1

About 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione

8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione (PubChem CID 82463734) has the molecular formula C10H13BrN4O2 and a molecular weight of 301.14 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
PubChem CID82463734
Molecular FormulaC10H13BrN4O2
Molecular Weight301.14 g/mol
Exact Mass300.02
IUPAC Name8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(Br)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C10H13BrN4O2/c1-5(2)15-7-6(12-9(15)11)8(16)14(4)10(17)13(7)3/h5H,1-4H3
InChIKeyPBHVQNQLBGMYPV-UHFFFAOYSA-N
XLogP0.78
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
CID 38837894
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16617272
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
8-bromo-9-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 27954450
1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
CID 82463679
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione (CID 82463734) is 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione is CC(C)n1c(Br)nc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione?
The InChIKey is PBHVQNQLBGMYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2/c1-5(2)15-7-6(12-9(15)11)8(16)14(4)10(17)13(7)3/h5H,1-4H3.
What are the key properties of 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione?
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione has a molecular weight of 301.14 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 82463734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).