1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one

C20H14ClF3N4O — CID 69078907

IUPAC1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3cc(F)c(F)c(F)c3)nc21
InChIInChI=1S/C20H14ClF3N4O/c1-2-27-10-25-18-19(27)26-16(9-11-7-14(22)17(24)15(23)8-11)28(20(18)29)13-5-3-12(21)4-6-13/h3-8,10H,2,9H2,1H3
InChIKeyYFZWGVLLQRZLIB-UHFFFAOYSA-N
MW418.81 g/mol
LogP4.26
Rot. Bonds4

About 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one

1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one (PubChem CID 69078907) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
PubChem CID69078907
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3cc(F)c(F)c(F)c3)nc21
InChIInChI=1S/C20H14ClF3N4O/c1-2-27-10-25-18-19(27)26-16(9-11-7-14(22)17(24)15(23)8-11)28(20(18)29)13-5-3-12(21)4-6-13/h3-8,10H,2,9H2,1H3
InChIKeyYFZWGVLLQRZLIB-UHFFFAOYSA-N
XLogP4.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
CID 86636667
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
1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891515
1-(4-chlorophenyl)-9-ethyl-2-[(6-morpholin-4-yl-3-pyridinyl)methyl]purin-6-one
CID 69080548
1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
CID 69077555
1-(4-chlorophenyl)-2-[(2,6-difluorophenyl)-fluoromethyl]-9-ethylpurin-6-one
CID 69075988
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
CID 69078608
1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891468
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
2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one
CID 69183049

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one (CID 69078907) is 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one is CCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3cc(F)c(F)c(F)c3)nc21.
What is the InChIKey of 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one?
The InChIKey is YFZWGVLLQRZLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c1-2-27-10-25-18-19(27)26-16(9-11-7-14(22)17(24)15(23)8-11)28(20(18)29)13-5-3-12(21)4-6-13/h3-8,10H,2,9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one?
1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one has a molecular weight of 418.81 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one is sourced from PubChem (CID 69078907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).