1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone

C13H7Cl3N4O — CID 170775423

IUPAC1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone
SMILESO=C(Cn1cnc2c(Cl)nc(Cl)nc21)c1ccc(Cl)cc1
InChIInChI=1S/C13H7Cl3N4O/c14-8-3-1-7(2-4-8)9(21)5-20-6-17-10-11(15)18-13(16)19-12(10)20/h1-4,6H,5H2
InChIKeyLEJXMKFBEMMJBQ-UHFFFAOYSA-N
MW341.59 g/mol
LogP3.67
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone

1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone (PubChem CID 170775423) has the molecular formula C13H7Cl3N4O and a molecular weight of 341.59 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone
PubChem CID170775423
Molecular FormulaC13H7Cl3N4O
Molecular Weight341.59 g/mol
Exact Mass339.97
IUPAC Name1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone
SMILESO=C(Cn1cnc2c(Cl)nc(Cl)nc21)c1ccc(Cl)cc1
InChIInChI=1S/C13H7Cl3N4O/c14-8-3-1-7(2-4-8)9(21)5-20-6-17-10-11(15)18-13(16)19-12(10)20/h1-4,6H,5H2
InChIKeyLEJXMKFBEMMJBQ-UHFFFAOYSA-N
XLogP3.67
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 57177468
2-(2,6-dichloropurin-9-yl)-N-(4-methylsulfinylphenyl)acetamide
CID 177001298
2-(6-chloro-2-fluoropurin-9-yl)acetic acid
CID 86049987
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone
CID 4979576
2-(2-chloro-6-hydrazinylpurin-9-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 170775419
4-[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]benzonitrile
CID 44723468
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
6,8-dichloro-3-[2-(4-fluorophenyl)-2-oxoethyl]quinazolin-4-one
CID 4132185
5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39335710
2-[2-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethoxy]ethoxy]ethanol
CID 155689585
2,6-dichloro-9-(2-pyrrolidin-1-ylethyl)purine
CID 24904110

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone (CID 170775423) is 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone is O=C(Cn1cnc2c(Cl)nc(Cl)nc21)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone?
The InChIKey is LEJXMKFBEMMJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N4O/c14-8-3-1-7(2-4-8)9(21)5-20-6-17-10-11(15)18-13(16)19-12(10)20/h1-4,6H,5H2.
What are the key properties of 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone?
1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone has a molecular weight of 341.59 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone is sourced from PubChem (CID 170775423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).