7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C22H18ClF3N4O4 — CID 90402839

IUPAC7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N4O4/c1-3-29-18-17(19(31)28(2)21(29)32)30(12-13-7-9-14(23)10-8-13)20(27-18)33-15-5-4-6-16(11-15)34-22(24,25)26/h4-11H,3,12H2,1-2H3
InChIKeyIJHLHQJYZHWTSD-UHFFFAOYSA-N
MW494.86 g/mol
LogP4.31
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402839) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402839
Molecular FormulaC22H18ClF3N4O4
Molecular Weight494.86 g/mol
Exact Mass494.10
IUPAC Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N4O4/c1-3-29-18-17(19(31)28(2)21(29)32)30(12-13-7-9-14(23)10-8-13)20(27-18)33-15-5-4-6-16(11-15)34-22(24,25)26/h4-11H,3,12H2,1-2H3
InChIKeyIJHLHQJYZHWTSD-UHFFFAOYSA-N
XLogP4.31
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402839) is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCn1c(=O)n(C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is IJHLHQJYZHWTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c1-3-29-18-17(19(31)28(2)21(29)32)30(12-13-7-9-14(23)10-8-13)20(27-18)33-15-5-4-6-16(11-15)34-22(24,25)26/h4-11H,3,12H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 494.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).