2-but-1-ynyl-6-chloro-9-methylpurine

C10H9ClN4 — CID 71745307

IUPAC2-but-1-ynyl-6-chloro-9-methylpurine
SMILESCCC#Cc1nc(Cl)c2ncn(C)c2n1
InChIInChI=1S/C10H9ClN4/c1-3-4-5-7-13-9(11)8-10(14-7)15(2)6-12-8/h6H,3H2,1-2H3
InChIKeyZROCYFIKGALOCK-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.78
Rot. Bonds

About 2-but-1-ynyl-6-chloro-9-methylpurine

2-but-1-ynyl-6-chloro-9-methylpurine (PubChem CID 71745307) has the molecular formula C10H9ClN4 and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-but-1-ynyl-6-chloro-9-methylpurine.

Molecular Properties

Compound Name2-but-1-ynyl-6-chloro-9-methylpurine
PubChem CID71745307
Molecular FormulaC10H9ClN4
Molecular Weight220.66 g/mol
Exact Mass220.05
IUPAC Name2-but-1-ynyl-6-chloro-9-methylpurine
SMILESCCC#Cc1nc(Cl)c2ncn(C)c2n1
InChIInChI=1S/C10H9ClN4/c1-3-4-5-7-13-9(11)8-10(14-7)15(2)6-12-8/h6H,3H2,1-2H3
InChIKeyZROCYFIKGALOCK-UHFFFAOYSA-N
XLogP1.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynyl-6-chloro-9-methylpurine?
The IUPAC name of 2-but-1-ynyl-6-chloro-9-methylpurine (CID 71745307) is 2-but-1-ynyl-6-chloro-9-methylpurine.
What is the SMILES notation for 2-but-1-ynyl-6-chloro-9-methylpurine?
The canonical SMILES for 2-but-1-ynyl-6-chloro-9-methylpurine is CCC#Cc1nc(Cl)c2ncn(C)c2n1.
What is the InChIKey of 2-but-1-ynyl-6-chloro-9-methylpurine?
The InChIKey is ZROCYFIKGALOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4/c1-3-4-5-7-13-9(11)8-10(14-7)15(2)6-12-8/h6H,3H2,1-2H3.
What are the key properties of 2-but-1-ynyl-6-chloro-9-methylpurine?
2-but-1-ynyl-6-chloro-9-methylpurine has a molecular weight of 220.66 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-6-chloro-9-methylpurine is sourced from PubChem (CID 71745307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).