2-chloro-9-[(4-chlorophenyl)methyl]purine

C12H8Cl2N4 — CID 24904102

IUPAC2-chloro-9-[(4-chlorophenyl)methyl]purine
SMILESClc1ccc(Cn2cnc3cnc(Cl)nc32)cc1
InChIInChI=1S/C12H8Cl2N4/c13-9-3-1-8(2-4-9)6-18-7-16-10-5-15-12(14)17-11(10)18/h1-5,7H,6H2
InChIKeyIYVAROQDZWLLFZ-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.18
Rot. Bonds2

About 2-chloro-9-[(4-chlorophenyl)methyl]purine

2-chloro-9-[(4-chlorophenyl)methyl]purine (PubChem CID 24904102) has the molecular formula C12H8Cl2N4 and a molecular weight of 279.13 g/mol. Its IUPAC name is 2-chloro-9-[(4-chlorophenyl)methyl]purine.

Molecular Properties

Compound Name2-chloro-9-[(4-chlorophenyl)methyl]purine
PubChem CID24904102
Molecular FormulaC12H8Cl2N4
Molecular Weight279.13 g/mol
Exact Mass278.01
IUPAC Name2-chloro-9-[(4-chlorophenyl)methyl]purine
SMILESClc1ccc(Cn2cnc3cnc(Cl)nc32)cc1
InChIInChI=1S/C12H8Cl2N4/c13-9-3-1-8(2-4-9)6-18-7-16-10-5-15-12(14)17-11(10)18/h1-5,7H,6H2
InChIKeyIYVAROQDZWLLFZ-UHFFFAOYSA-N
XLogP3.18
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[(4-chlorophenyl)methyl]purine?
The IUPAC name of 2-chloro-9-[(4-chlorophenyl)methyl]purine (CID 24904102) is 2-chloro-9-[(4-chlorophenyl)methyl]purine.
What is the SMILES notation for 2-chloro-9-[(4-chlorophenyl)methyl]purine?
The canonical SMILES for 2-chloro-9-[(4-chlorophenyl)methyl]purine is Clc1ccc(Cn2cnc3cnc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-9-[(4-chlorophenyl)methyl]purine?
The InChIKey is IYVAROQDZWLLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4/c13-9-3-1-8(2-4-9)6-18-7-16-10-5-15-12(14)17-11(10)18/h1-5,7H,6H2.
What are the key properties of 2-chloro-9-[(4-chlorophenyl)methyl]purine?
2-chloro-9-[(4-chlorophenyl)methyl]purine has a molecular weight of 279.13 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[(4-chlorophenyl)methyl]purine is sourced from PubChem (CID 24904102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).