2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one

C20H15ClF2N4O — CID 69183049

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one
SMILESCCn1cnc2c(=O)nc(Cc3ccc(Cl)cc3F)n(-c3ccc(F)cc3)c21
InChIInChI=1S/C20H15ClF2N4O/c1-2-26-11-24-18-19(28)25-17(9-12-3-4-13(21)10-16(12)23)27(20(18)26)15-7-5-14(22)6-8-15/h3-8,10-11H,2,9H2,1H3
InChIKeyYIRUXSXNXOLMHI-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.12
Rot. Bonds4

About 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one

2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one (PubChem CID 69183049) has the molecular formula C20H15ClF2N4O and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one
PubChem CID69183049
Molecular FormulaC20H15ClF2N4O
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one
SMILESCCn1cnc2c(=O)nc(Cc3ccc(Cl)cc3F)n(-c3ccc(F)cc3)c21
InChIInChI=1S/C20H15ClF2N4O/c1-2-26-11-24-18-19(28)25-17(9-12-3-4-13(21)10-16(12)23)27(20(18)26)15-7-5-14(22)6-8-15/h3-8,10-11H,2,9H2,1H3
InChIKeyYIRUXSXNXOLMHI-UHFFFAOYSA-N
XLogP4.12
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
CID 69078907
1-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methyl]-9-ethylpurin-6-one
CID 69078134
2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
CID 67240540
3-(4-chlorophenyl)-9-propylpurine-2,6-dione
CID 69303852
1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
CID 86636667
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
CID 69078608
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-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
CID 69077555
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione
CID 59525186
1-(4-chlorophenyl)-9-ethyl-2-(1-phenylethyl)purin-6-one
CID 69075737

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one (CID 69183049) is 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one is CCn1cnc2c(=O)nc(Cc3ccc(Cl)cc3F)n(-c3ccc(F)cc3)c21.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one?
The InChIKey is YIRUXSXNXOLMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O/c1-2-26-11-24-18-19(28)25-17(9-12-3-4-13(21)10-16(12)23)27(20(18)26)15-7-5-14(22)6-8-15/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one?
2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one has a molecular weight of 400.82 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one is sourced from PubChem (CID 69183049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).