7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C26H27F3N4O6 — CID 90402735

IUPAC7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)cc1
InChIInChI=1S/C26H27F3N4O6/c1-3-17-7-9-18(10-8-17)16-33-21-22(31(2)25(36)32(23(21)35)11-13-37-14-12-34)30-24(33)38-19-5-4-6-20(15-19)39-26(27,28)29/h4-10,15,34H,3,11-14,16H2,1-2H3
InChIKeyNJPTWMNBMHIJDU-UHFFFAOYSA-N
MW548.52 g/mol
LogP3.21
Rot. Bonds11

About 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402735) has the molecular formula C26H27F3N4O6 and a molecular weight of 548.52 g/mol. Its IUPAC name is 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402735
Molecular FormulaC26H27F3N4O6
Molecular Weight548.52 g/mol
Exact Mass548.19
IUPAC Name7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)cc1
InChIInChI=1S/C26H27F3N4O6/c1-3-17-7-9-18(10-8-17)16-33-21-22(31(2)25(36)32(23(21)35)11-13-37-14-12-34)30-24(33)38-19-5-4-6-20(15-19)39-26(27,28)29/h4-10,15,34H,3,11-14,16H2,1-2H3
InChIKeyNJPTWMNBMHIJDU-UHFFFAOYSA-N
XLogP3.21
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402735) is 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)cc1.
What is the InChIKey of 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is NJPTWMNBMHIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6/c1-3-17-7-9-18(10-8-17)16-33-21-22(31(2)25(36)32(23(21)35)11-13-37-14-12-34)30-24(33)38-19-5-4-6-20(15-19)39-26(27,28)29/h4-10,15,34H,3,11-14,16H2,1-2H3.
What are the key properties of 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 548.52 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).