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

C23H18ClF3N4O5 — CID 90402705

IUPAC7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC(=O)Cn1c(=O)n(C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H18ClF3N4O5/c1-13(32)11-31-19-18(20(33)29(2)22(31)34)30(12-14-6-8-15(24)9-7-14)21(28-19)35-16-4-3-5-17(10-16)36-23(25,26)27/h3-10H,11-12H2,1-2H3
InChIKeyUOWAAOPONQUJMN-UHFFFAOYSA-N
MW522.87 g/mol
LogP3.88
Rot. Bonds7

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

7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402705) has the molecular formula C23H18ClF3N4O5 and a molecular weight of 522.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402705
Molecular FormulaC23H18ClF3N4O5
Molecular Weight522.87 g/mol
Exact Mass522.09
IUPAC Name7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC(=O)Cn1c(=O)n(C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H18ClF3N4O5/c1-13(32)11-31-19-18(20(33)29(2)22(31)34)30(12-14-6-8-15(24)9-7-14)21(28-19)35-16-4-3-5-17(10-16)36-23(25,26)27/h3-10H,11-12H2,1-2H3
InChIKeyUOWAAOPONQUJMN-UHFFFAOYSA-N
XLogP3.88
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.87
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402705) is 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CC(=O)Cn1c(=O)n(C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is UOWAAOPONQUJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O5/c1-13(32)11-31-19-18(20(33)29(2)22(31)34)30(12-14-6-8-15(24)9-7-14)21(28-19)35-16-4-3-5-17(10-16)36-23(25,26)27/h3-10H,11-12H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 522.87 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-oxopropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).