9-chloro-8-methylpurine

C6H5ClN4 — CID 174882940

IUPAC9-chloro-8-methylpurine
SMILESCc1nc2cncnc2n1Cl
InChIInChI=1S/C6H5ClN4/c1-4-10-5-2-8-3-9-6(5)11(4)7/h2-3H,1H3
InChIKeyZYEITGNMAKFTNQ-UHFFFAOYSA-N
MW168.59 g/mol
LogP1.14
Rot. Bonds

About 9-chloro-8-methylpurine

9-chloro-8-methylpurine (PubChem CID 174882940) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 9-chloro-8-methylpurine.

Molecular Properties

Compound Name9-chloro-8-methylpurine
PubChem CID174882940
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name9-chloro-8-methylpurine
SMILESCc1nc2cncnc2n1Cl
InChIInChI=1S/C6H5ClN4/c1-4-10-5-2-8-3-9-6(5)11(4)7/h2-3H,1H3
InChIKeyZYEITGNMAKFTNQ-UHFFFAOYSA-N
XLogP1.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.59
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-methylpurine?
The IUPAC name of 9-chloro-8-methylpurine (CID 174882940) is 9-chloro-8-methylpurine.
What is the SMILES notation for 9-chloro-8-methylpurine?
The canonical SMILES for 9-chloro-8-methylpurine is Cc1nc2cncnc2n1Cl.
What is the InChIKey of 9-chloro-8-methylpurine?
The InChIKey is ZYEITGNMAKFTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c1-4-10-5-2-8-3-9-6(5)11(4)7/h2-3H,1H3.
What are the key properties of 9-chloro-8-methylpurine?
9-chloro-8-methylpurine has a molecular weight of 168.59 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-methylpurine is sourced from PubChem (CID 174882940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).