2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide

C11H13BrN5O3+ — CID 78204633

IUPAC2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide
SMILESC=CC[N+]1=C(Br)N=C2C1C(=O)N(CC(N)=O)C(=O)N2C
InChIInChI=1S/C11H12BrN5O3/c1-3-4-16-7-8(14-10(16)12)15(2)11(20)17(9(7)19)5-6(13)18/h3,7H,1,4-5H2,2H3,(H-,13,18)/p+1
InChIKeyMCCYMZMDFZSTDR-UHFFFAOYSA-O
MW343.16 g/mol
LogP-0.90
Rot. Bonds4

About 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide

2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide (PubChem CID 78204633) has the molecular formula C11H13BrN5O3+ and a molecular weight of 343.16 g/mol. Its IUPAC name is 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide.

Molecular Properties

Compound Name2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide
PubChem CID78204633
Molecular FormulaC11H13BrN5O3+
Molecular Weight343.16 g/mol
Exact Mass342.02
IUPAC Name2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide
SMILESC=CC[N+]1=C(Br)N=C2C1C(=O)N(CC(N)=O)C(=O)N2C
InChIInChI=1S/C11H12BrN5O3/c1-3-4-16-7-8(14-10(16)12)15(2)11(20)17(9(7)19)5-6(13)18/h3,7H,1,4-5H2,2H3,(H-,13,18)/p+1
InChIKeyMCCYMZMDFZSTDR-UHFFFAOYSA-O
XLogP-0.90
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 5-0.90
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
8-Ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 72738036
8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73198848
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 73269129
1,3-dimethyl-8-piperazin-1-ium-1-ylidene-7-prop-2-enyl-5H-purine-2,6-dione
CID 73860470
8-bromo-1,7-diethyl-3-methyl-5H-purin-7-ium-2,6-dione
CID 74526078
8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74526079
8-bromo-1-ethyl-3-methyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione
CID 74526080
8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 74776475
8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
CID 74824954
2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile
CID 75609030

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide?
The IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide (CID 78204633) is 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide.
What is the SMILES notation for 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide?
The canonical SMILES for 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide is C=CC[N+]1=C(Br)N=C2C1C(=O)N(CC(N)=O)C(=O)N2C.
What is the InChIKey of 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide?
The InChIKey is MCCYMZMDFZSTDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12BrN5O3/c1-3-4-16-7-8(14-10(16)12)15(2)11(20)17(9(7)19)5-6(13)18/h3,7H,1,4-5H2,2H3,(H-,13,18)/p+1.
What are the key properties of 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide?
2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide has a molecular weight of 343.16 g/mol, XLogP of -0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-methyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetamide is sourced from PubChem (CID 78204633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).