1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one

C18H18ClF3N4O — CID 24891515

IUPAC1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CCC(C)C(F)(F)F)nc21
InChIInChI=1S/C18H18ClF3N4O/c1-3-25-10-23-15-16(25)24-14(9-4-11(2)18(20,21)22)26(17(15)27)13-7-5-12(19)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyLNDQBLPPVMOVDF-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.39
Rot. Bonds5

About 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one

1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one (PubChem CID 24891515) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
PubChem CID24891515
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CCC(C)C(F)(F)F)nc21
InChIInChI=1S/C18H18ClF3N4O/c1-3-25-10-23-15-16(25)24-14(9-4-11(2)18(20,21)22)26(17(15)27)13-7-5-12(19)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyLNDQBLPPVMOVDF-UHFFFAOYSA-N
XLogP4.39
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891468
2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
CID 67240540
1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
CID 69078907
1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
CID 69080388
1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
CID 69077555
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
1-(4-chlorophenyl)-9-ethyl-2-(1-phenylethyl)purin-6-one
CID 69075737
1-(4-chlorophenyl)-2-[(2,6-difluorophenyl)-fluoromethyl]-9-ethylpurin-6-one
CID 69075988
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
1-(4-chlorophenyl)-9-ethyl-2-[(6-morpholin-4-yl-3-pyridinyl)methyl]purin-6-one
CID 69080548
1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one
CID 69080543

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one (CID 24891515) is 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one is CCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CCC(C)C(F)(F)F)nc21.
What is the InChIKey of 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one?
The InChIKey is LNDQBLPPVMOVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-3-25-10-23-15-16(25)24-14(9-4-11(2)18(20,21)22)26(17(15)27)13-7-5-12(19)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one?
1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one has a molecular weight of 398.82 g/mol, XLogP of 4.39, 5 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-(4,4,4-trifluoro-3-methylbutyl)purin-6-one is sourced from PubChem (CID 24891515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).