2-chloro-9-methylpurine

C6H5ClN4 — CID 7147173

IUPAC2-chloro-9-methylpurine
SMILESCn1cnc2cnc(Cl)nc21
InChIInChI=1S/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3
InChIKeyAMVDDOZWEOPXRR-UHFFFAOYSA-N
MW168.59 g/mol
LogP1.02
Rot. Bonds

About 2-chloro-9-methylpurine

2-chloro-9-methylpurine (PubChem CID 7147173) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 2-chloro-9-methylpurine.

Molecular Properties

Compound Name2-chloro-9-methylpurine
PubChem CID7147173
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name2-chloro-9-methylpurine
SMILESCn1cnc2cnc(Cl)nc21
InChIInChI=1S/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3
InChIKeyAMVDDOZWEOPXRR-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-methylpurine?
The IUPAC name of 2-chloro-9-methylpurine (CID 7147173) is 2-chloro-9-methylpurine.
What is the SMILES notation for 2-chloro-9-methylpurine?
The canonical SMILES for 2-chloro-9-methylpurine is Cn1cnc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-9-methylpurine?
The InChIKey is AMVDDOZWEOPXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3.
What are the key properties of 2-chloro-9-methylpurine?
2-chloro-9-methylpurine has a molecular weight of 168.59 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-methylpurine is sourced from PubChem (CID 7147173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).