2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine

C14H12Cl2N4O — CID 11151441

IUPAC2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
SMILESCOc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1C
InChIInChI=1S/C14H12Cl2N4O/c1-8-5-9(3-4-10(8)21-2)6-20-7-17-11-12(15)18-14(16)19-13(11)20/h3-5,7H,6H2,1-2H3
InChIKeyIIZNDWBXGIEMTD-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.50
Rot. Bonds3

About 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine

2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine (PubChem CID 11151441) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine.

Molecular Properties

Compound Name2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
PubChem CID11151441
Molecular FormulaC14H12Cl2N4O
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
SMILESCOc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1C
InChIInChI=1S/C14H12Cl2N4O/c1-8-5-9(3-4-10(8)21-2)6-20-7-17-11-12(15)18-14(16)19-13(11)20/h3-5,7H,6H2,1-2H3
InChIKeyIIZNDWBXGIEMTD-UHFFFAOYSA-N
XLogP3.50
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158330316
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine
CID 87838666
2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
CID 3010194
(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
CID 161477758
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876
6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene
CID 161311648
1-[(4-methoxy-3-methylphenyl)methyl]-2-methylimidazole
CID 82078786
1-[(4-methoxy-3-methylphenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 82301544
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
CID 18670686
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine?
The IUPAC name of 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine (CID 11151441) is 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine.
What is the SMILES notation for 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine?
The canonical SMILES for 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine is COc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1C.
What is the InChIKey of 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine?
The InChIKey is IIZNDWBXGIEMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c1-8-5-9(3-4-10(8)21-2)6-20-7-17-11-12(15)18-14(16)19-13(11)20/h3-5,7H,6H2,1-2H3.
What are the key properties of 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine?
2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine has a molecular weight of 323.18 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine is sourced from PubChem (CID 11151441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).