8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile

C13H16BrN5O2 — CID 150636512

IUPAC8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile
SMILESCC(C)=CCN1C(Br)=NC2(C)C1C(=O)N(C#N)C(=O)N2C
InChIInChI=1S/C13H16BrN5O2/c1-8(2)5-6-18-9-10(20)19(7-15)12(21)17(4)13(9,3)16-11(18)14/h5,9H,6H2,1-4H3
InChIKeyIYZQIZCLXBEFLB-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.48
Rot. Bonds2

About 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile

8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile (PubChem CID 150636512) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile.

Molecular Properties

Compound Name8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile
PubChem CID150636512
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile
SMILESCC(C)=CCN1C(Br)=NC2(C)C1C(=O)N(C#N)C(=O)N2C
InChIInChI=1S/C13H16BrN5O2/c1-8(2)5-6-18-9-10(20)19(7-15)12(21)17(4)13(9,3)16-11(18)14/h5,9H,6H2,1-4H3
InChIKeyIYZQIZCLXBEFLB-UHFFFAOYSA-N
XLogP1.48
TPSA80.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile?
The IUPAC name of 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile (CID 150636512) is 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile.
What is the SMILES notation for 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile?
The canonical SMILES for 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile is CC(C)=CCN1C(Br)=NC2(C)C1C(=O)N(C#N)C(=O)N2C.
What is the InChIKey of 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile?
The InChIKey is IYZQIZCLXBEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-8(2)5-6-18-9-10(20)19(7-15)12(21)17(4)13(9,3)16-11(18)14/h5,9H,6H2,1-4H3.
What are the key properties of 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile?
8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile has a molecular weight of 354.21 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile is sourced from PubChem (CID 150636512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).