8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine

C7H11ClN4 — CID 141046225

IUPAC8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine
SMILESCN1C=C2NC(Cl)N=C2N(C)C1
InChIInChI=1S/C7H11ClN4/c1-11-3-5-6(12(2)4-11)10-7(8)9-5/h3,7,9H,4H2,1-2H3
InChIKeyQIPWWTIBQVLNLU-UHFFFAOYSA-N
MW186.65 g/mol
LogP0.19
Rot. Bonds

About 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine

8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine (PubChem CID 141046225) has the molecular formula C7H11ClN4 and a molecular weight of 186.65 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine
PubChem CID141046225
Molecular FormulaC7H11ClN4
Molecular Weight186.65 g/mol
Exact Mass186.07
IUPAC Name8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine
SMILESCN1C=C2NC(Cl)N=C2N(C)C1
InChIInChI=1S/C7H11ClN4/c1-11-3-5-6(12(2)4-11)10-7(8)9-5/h3,7,9H,4H2,1-2H3
InChIKeyQIPWWTIBQVLNLU-UHFFFAOYSA-N
XLogP0.19
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.65
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-1,3-dimethyl-7,8-dihydro-2H-purine?
The IUPAC name of 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine (CID 141046225) is 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine?
The canonical SMILES for 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine is CN1C=C2NC(Cl)N=C2N(C)C1.
What is the InChIKey of 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine?
The InChIKey is QIPWWTIBQVLNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4/c1-11-3-5-6(12(2)4-11)10-7(8)9-5/h3,7,9H,4H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine?
8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine has a molecular weight of 186.65 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7,8-dihydro-2H-purine is sourced from PubChem (CID 141046225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).