8-[(3,4-dichlorophenyl)methyl]-7H-purine

C12H8Cl2N4 — CID 114402573

IUPAC8-[(3,4-dichlorophenyl)methyl]-7H-purine
SMILESClc1ccc(Cc2nc3ncncc3[nH]2)cc1Cl
InChIInChI=1S/C12H8Cl2N4/c13-8-2-1-7(3-9(8)14)4-11-17-10-5-15-6-16-12(10)18-11/h1-3,5-6H,4H2,(H,15,16,17,18)
InChIKeyOJKZALOQBHZNPA-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.25
Rot. Bonds2

About 8-[(3,4-dichlorophenyl)methyl]-7H-purine

8-[(3,4-dichlorophenyl)methyl]-7H-purine (PubChem CID 114402573) has the molecular formula C12H8Cl2N4 and a molecular weight of 279.13 g/mol. Its IUPAC name is 8-[(3,4-dichlorophenyl)methyl]-7H-purine.

Molecular Properties

Compound Name8-[(3,4-dichlorophenyl)methyl]-7H-purine
PubChem CID114402573
Molecular FormulaC12H8Cl2N4
Molecular Weight279.13 g/mol
Exact Mass278.01
IUPAC Name8-[(3,4-dichlorophenyl)methyl]-7H-purine
SMILESClc1ccc(Cc2nc3ncncc3[nH]2)cc1Cl
InChIInChI=1S/C12H8Cl2N4/c13-8-2-1-7(3-9(8)14)4-11-17-10-5-15-6-16-12(10)18-11/h1-3,5-6H,4H2,(H,15,16,17,18)
InChIKeyOJKZALOQBHZNPA-UHFFFAOYSA-N
XLogP3.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-[(3,4-dichlorophenyl)methyl]-1H-benzimidazole
CID 60648883
2-(7H-purin-8-yl)acetaldehyde
CID 54084471
2-(7H-purin-8-yl)ethanamine
CID 83671812
8-(3-phenylpropyl)-7H-purine
CID 114402499
8-benzyl-2-chloro-7H-purine
CID 150669812
5,6-dichloro-2-[(3,4-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine
CID 103977616
8-(ethoxymethyl)-7H-purine
CID 114402549
2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione
CID 106476426
6-(7H-purin-8-yl)hexan-1-amine
CID 114402076
2-[(3-bromophenyl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795297
3-(7H-purin-8-yl)propanoic acid
CID 83671901
2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795368

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-dichlorophenyl)methyl]-7H-purine?
The IUPAC name of 8-[(3,4-dichlorophenyl)methyl]-7H-purine (CID 114402573) is 8-[(3,4-dichlorophenyl)methyl]-7H-purine.
What is the SMILES notation for 8-[(3,4-dichlorophenyl)methyl]-7H-purine?
The canonical SMILES for 8-[(3,4-dichlorophenyl)methyl]-7H-purine is Clc1ccc(Cc2nc3ncncc3[nH]2)cc1Cl.
What is the InChIKey of 8-[(3,4-dichlorophenyl)methyl]-7H-purine?
The InChIKey is OJKZALOQBHZNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4/c13-8-2-1-7(3-9(8)14)4-11-17-10-5-15-6-16-12(10)18-11/h1-3,5-6H,4H2,(H,15,16,17,18).
What are the key properties of 8-[(3,4-dichlorophenyl)methyl]-7H-purine?
8-[(3,4-dichlorophenyl)methyl]-7H-purine has a molecular weight of 279.13 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-dichlorophenyl)methyl]-7H-purine is sourced from PubChem (CID 114402573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).