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

C21H15Cl2F3N4O4 — CID 90403909

IUPAC7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C21H15Cl2F3N4O4/c1-28-17-16(18(31)29(2)20(28)32)30(10-11-6-7-14(22)15(23)8-11)19(27-17)33-12-4-3-5-13(9-12)34-21(24,25)26/h3-9H,10H2,1-2H3
InChIKeyWADXXNMLDOTEJU-UHFFFAOYSA-N
MW515.28 g/mol
LogP4.48
Rot. Bonds5

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

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90403909) has the molecular formula C21H15Cl2F3N4O4 and a molecular weight of 515.28 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90403909
Molecular FormulaC21H15Cl2F3N4O4
Molecular Weight515.28 g/mol
Exact Mass514.04
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C21H15Cl2F3N4O4/c1-28-17-16(18(31)29(2)20(28)32)30(10-11-6-7-14(22)15(23)8-11)19(27-17)33-12-4-3-5-13(9-12)34-21(24,25)26/h3-9H,10H2,1-2H3
InChIKeyWADXXNMLDOTEJU-UHFFFAOYSA-N
XLogP4.48
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.28
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90403909) is 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is WADXXNMLDOTEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N4O4/c1-28-17-16(18(31)29(2)20(28)32)30(10-11-6-7-14(22)15(23)8-11)19(27-17)33-12-4-3-5-13(9-12)34-21(24,25)26/h3-9H,10H2,1-2H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 515.28 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).