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

C22H18ClF3N4O4 — CID 90402732

IUPAC7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N4O4/c1-28-18-17(19(32)29(9-10-31)21(28)33)30(12-13-5-7-15(23)8-6-13)20(27-18)34-16-4-2-3-14(11-16)22(24,25)26/h2-8,11,31H,9-10,12H2,1H3
InChIKeyNBCSSMPHIFXIDF-UHFFFAOYSA-N
MW494.86 g/mol
LogP3.40
Rot. Bonds6

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

7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90402732) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90402732
Molecular FormulaC22H18ClF3N4O4
Molecular Weight494.86 g/mol
Exact Mass494.10
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N4O4/c1-28-18-17(19(32)29(9-10-31)21(28)33)30(12-13-5-7-15(23)8-6-13)20(27-18)34-16-4-2-3-14(11-16)22(24,25)26/h2-8,11,31H,9-10,12H2,1H3
InChIKeyNBCSSMPHIFXIDF-UHFFFAOYSA-N
XLogP3.40
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90402732) is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is NBCSSMPHIFXIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c1-28-18-17(19(32)29(9-10-31)21(28)33)30(12-13-5-7-15(23)8-6-13)20(27-18)34-16-4-2-3-14(11-16)22(24,25)26/h2-8,11,31H,9-10,12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 494.86 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).