2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one

C13H10Cl2N4O — CID 67240540

IUPAC2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cl)nc21
InChIInChI=1S/C13H10Cl2N4O/c1-2-18-7-16-10-11(18)17-13(15)19(12(10)20)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKeyUZEFCJWJBBEFDT-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.91
Rot. Bonds2

About 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one

2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one (PubChem CID 67240540) has the molecular formula C13H10Cl2N4O and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one.

Molecular Properties

Compound Name2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
PubChem CID67240540
Molecular FormulaC13H10Cl2N4O
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cl)nc21
InChIInChI=1S/C13H10Cl2N4O/c1-2-18-7-16-10-11(18)17-13(15)19(12(10)20)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKeyUZEFCJWJBBEFDT-UHFFFAOYSA-N
XLogP2.91
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-9-ethyl-2-(1-phenylethyl)purin-6-one
CID 69075737
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
CID 86636667
1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
CID 69078907
1-(4-chlorophenyl)-2-[(2,6-difluorophenyl)-fluoromethyl]-9-ethylpurin-6-one
CID 69075988
1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891515
1-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methyl]-9-ethylpurin-6-one
CID 69078134
1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one
CID 69080543
1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
CID 69077555
1-(4-chlorophenyl)-9-ethyl-2-[(6-morpholin-4-yl-3-pyridinyl)methyl]purin-6-one
CID 69080548
1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891468
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
CID 11329097

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one?
The IUPAC name of 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one (CID 67240540) is 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one.
What is the SMILES notation for 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one?
The canonical SMILES for 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one is CCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cl)nc21.
What is the InChIKey of 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one?
The InChIKey is UZEFCJWJBBEFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O/c1-2-18-7-16-10-11(18)17-13(15)19(12(10)20)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3.
What are the key properties of 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one?
2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one has a molecular weight of 309.16 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one is sourced from PubChem (CID 67240540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).