2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone

C13H7Cl3N4O — CID 162651518

IUPAC2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cn1cnc2c(Cl)ncnc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl3N4O/c14-7-1-2-8(9(15)3-7)10(21)4-20-6-19-11-12(16)17-5-18-13(11)20/h1-3,5-6H,4H2
InChIKeyNLRGSGVPLHCTPK-UHFFFAOYSA-N
MW341.59 g/mol
LogP3.67
Rot. Bonds3

About 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone

2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone (PubChem CID 162651518) has the molecular formula C13H7Cl3N4O and a molecular weight of 341.59 g/mol. Its IUPAC name is 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone
PubChem CID162651518
Molecular FormulaC13H7Cl3N4O
Molecular Weight341.59 g/mol
Exact Mass339.97
IUPAC Name2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cn1cnc2c(Cl)ncnc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl3N4O/c14-7-1-2-8(9(15)3-7)10(21)4-20-6-19-11-12(16)17-5-18-13(11)20/h1-3,5-6H,4H2
InChIKeyNLRGSGVPLHCTPK-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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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone (CID 162651518) is 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone is O=C(Cn1cnc2c(Cl)ncnc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is NLRGSGVPLHCTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N4O/c14-7-1-2-8(9(15)3-7)10(21)4-20-6-19-11-12(16)17-5-18-13(11)20/h1-3,5-6H,4H2.
What are the key properties of 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone?
2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)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 2-(6-chloropurin-9-yl)-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 162651518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).