6-chloro-6,7-dihydro-3H-purine

C5H5ClN4 — CID 45120637

IUPAC6-chloro-6,7-dihydro-3H-purine
SMILESClC1N=CNc2nc[nH]c21
InChIInChI=1S/C5H5ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2,4H,(H,7,9)(H,8,10)
InChIKeyISYIJGDQPIOZHG-UHFFFAOYSA-N
MW156.58 g/mol
LogP1.10
Rot. Bonds

About 6-chloro-6,7-dihydro-3H-purine

6-chloro-6,7-dihydro-3H-purine (PubChem CID 45120637) has the molecular formula C5H5ClN4 and a molecular weight of 156.58 g/mol. Its IUPAC name is 6-chloro-6,7-dihydro-3H-purine.

Molecular Properties

Compound Name6-chloro-6,7-dihydro-3H-purine
PubChem CID45120637
Molecular FormulaC5H5ClN4
Molecular Weight156.58 g/mol
Exact Mass156.02
IUPAC Name6-chloro-6,7-dihydro-3H-purine
SMILESClC1N=CNc2nc[nH]c21
InChIInChI=1S/C5H5ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2,4H,(H,7,9)(H,8,10)
InChIKeyISYIJGDQPIOZHG-UHFFFAOYSA-N
XLogP1.10
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.58
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-chloro-6,7-dihydro-3H-purine?
The IUPAC name of 6-chloro-6,7-dihydro-3H-purine (CID 45120637) is 6-chloro-6,7-dihydro-3H-purine.
What is the SMILES notation for 6-chloro-6,7-dihydro-3H-purine?
The canonical SMILES for 6-chloro-6,7-dihydro-3H-purine is ClC1N=CNc2nc[nH]c21.
What is the InChIKey of 6-chloro-6,7-dihydro-3H-purine?
The InChIKey is ISYIJGDQPIOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2,4H,(H,7,9)(H,8,10).
What are the key properties of 6-chloro-6,7-dihydro-3H-purine?
6-chloro-6,7-dihydro-3H-purine has a molecular weight of 156.58 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6,7-dihydro-3H-purine is sourced from PubChem (CID 45120637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).