8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

C9H11BrN4O2 — CID 78201755

IUPAC8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H11BrN4O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3,5-6H,1,4H2,2H3,(H,12,15,16)
InChIKeySXDUWGAXDKQLQD-UHFFFAOYSA-N
MW287.12 g/mol
LogP0.12
Rot. Bonds2

About 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (PubChem CID 78201755) has the molecular formula C9H11BrN4O2 and a molecular weight of 287.12 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
PubChem CID78201755
Molecular FormulaC9H11BrN4O2
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H11BrN4O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3,5-6H,1,4H2,2H3,(H,12,15,16)
InChIKeySXDUWGAXDKQLQD-UHFFFAOYSA-N
XLogP0.12
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
8-bromo-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
CID 90447944
3-Methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 11521330
8-Bromo-7-butyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 44508178
2-[8-(Dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 45053504
2-(8-Bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetaldehyde
CID 45053508
8-Bromo-7-but-2-ynyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 72233589
8-Bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73279160
8-(Dimethylamino)-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328933
2-[4-(3-Methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73329026
1,3-dimethyl-8-piperazin-1-ium-1-ylidene-7-prop-2-enyl-5H-purine-2,6-dione
CID 73860470
2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N,N-dimethylacetamide
CID 74526070

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (CID 78201755) is 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is C=CCN1C(Br)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The InChIKey is SXDUWGAXDKQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3,5-6H,1,4H2,2H3,(H,12,15,16).
What are the key properties of 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione has a molecular weight of 287.12 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78201755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).