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

C27H19Cl2F3N4O4 — CID 90440838

IUPAC1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H19Cl2F3N4O4/c1-34-23-22(24(37)36(26(34)38)15-17-7-11-19(29)12-8-17)35(14-16-5-9-18(28)10-6-16)25(33-23)39-20-3-2-4-21(13-20)40-27(30,31)32/h2-13H,14-15H2,1H3
InChIKeyPOQJYYIZRGCXOS-UHFFFAOYSA-N
MW591.37 g/mol
LogP5.99
Rot. Bonds7

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

1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90440838) has the molecular formula C27H19Cl2F3N4O4 and a molecular weight of 591.37 g/mol. Its IUPAC name is 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90440838
Molecular FormulaC27H19Cl2F3N4O4
Molecular Weight591.37 g/mol
Exact Mass590.07
IUPAC Name1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H19Cl2F3N4O4/c1-34-23-22(24(37)36(26(34)38)15-17-7-11-19(29)12-8-17)35(14-16-5-9-18(28)10-6-16)25(33-23)39-20-3-2-4-21(13-20)40-27(30,31)32/h2-13H,14-15H2,1H3
InChIKeyPOQJYYIZRGCXOS-UHFFFAOYSA-N
XLogP5.99
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90440838) is 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is POQJYYIZRGCXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N4O4/c1-34-23-22(24(37)36(26(34)38)15-17-7-11-19(29)12-8-17)35(14-16-5-9-18(28)10-6-16)25(33-23)39-20-3-2-4-21(13-20)40-27(30,31)32/h2-13H,14-15H2,1H3.
What are the key properties of 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 591.37 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90440838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).