8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione

C11H15ClN4O2 — CID 70456430

IUPAC8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCCC(Cl)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H15ClN4O2/c1-4-5-6(12)8-13-7-9(14-8)15(2)11(18)16(3)10(7)17/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeySMKCXLCVFRHJQY-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.04
Rot. Bonds3

About 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 70456430) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID70456430
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCCC(Cl)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H15ClN4O2/c1-4-5-6(12)8-13-7-9(14-8)15(2)11(18)16(3)10(7)17/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeySMKCXLCVFRHJQY-UHFFFAOYSA-N
XLogP1.04
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 70456430) is 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione is CCCC(Cl)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is SMKCXLCVFRHJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-4-5-6(12)8-13-7-9(14-8)15(2)11(18)16(3)10(7)17/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 270.72 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 70456430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).