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

C22H18ClF3N4O5 — CID 90402341

IUPAC7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(CCO)c1=O
InChIInChI=1S/C22H18ClF3N4O5/c1-28-19(32)17-18(29(9-10-31)21(28)33)27-20(30(17)12-13-5-7-14(23)8-6-13)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,31H,9-10,12H2,1H3
InChIKeyJWFWESWBZNSLSW-UHFFFAOYSA-N
MW510.86 g/mol
LogP3.28
Rot. Bonds7

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

7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402341) has the molecular formula C22H18ClF3N4O5 and a molecular weight of 510.86 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402341
Molecular FormulaC22H18ClF3N4O5
Molecular Weight510.86 g/mol
Exact Mass510.09
IUPAC Name7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(CCO)c1=O
InChIInChI=1S/C22H18ClF3N4O5/c1-28-19(32)17-18(29(9-10-31)21(28)33)27-20(30(17)12-13-5-7-14(23)8-6-13)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,31H,9-10,12H2,1H3
InChIKeyJWFWESWBZNSLSW-UHFFFAOYSA-N
XLogP3.28
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.86
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402341) is 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(CCO)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is JWFWESWBZNSLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O5/c1-28-19(32)17-18(29(9-10-31)21(28)33)27-20(30(17)12-13-5-7-14(23)8-6-13)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,31H,9-10,12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 510.86 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).