7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione

C11H11ClN4O2 — CID 22029437

IUPAC7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCC#CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H11ClN4O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h6H2,1-3H3
InChIKeyKNUCUUGOPBGLBO-UHFFFAOYSA-N
MW266.69 g/mol
LogP0.11
Rot. Bonds1

About 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione

7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione (PubChem CID 22029437) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
PubChem CID22029437
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCC#CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H11ClN4O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h6H2,1-3H3
InChIKeyKNUCUUGOPBGLBO-UHFFFAOYSA-N
XLogP0.11
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium
CID 54322270
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione (CID 22029437) is 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione is CC#CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione?
The InChIKey is KNUCUUGOPBGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h6H2,1-3H3.
What are the key properties of 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione?
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione has a molecular weight of 266.69 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 22029437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).