7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione

C25H24ClF3N4O6 — CID 90402474

IUPAC7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(OCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O6/c1-31-21-20(22(35)32(24(31)36)9-11-37-12-10-34)33(14-16-5-7-18(26)8-6-16)23(30-21)38-15-17-3-2-4-19(13-17)39-25(27,28)29/h2-8,13,34H,9-12,14-15H2,1H3
InChIKeyWNOPZDIHWLGCGZ-UHFFFAOYSA-N
MW568.94 g/mol
LogP3.08
Rot. Bonds11

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

7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione (PubChem CID 90402474) has the molecular formula C25H24ClF3N4O6 and a molecular weight of 568.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione
PubChem CID90402474
Molecular FormulaC25H24ClF3N4O6
Molecular Weight568.94 g/mol
Exact Mass568.13
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(OCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O6/c1-31-21-20(22(35)32(24(31)36)9-11-37-12-10-34)33(14-16-5-7-18(26)8-6-16)23(30-21)38-15-17-3-2-4-19(13-17)39-25(27,28)29/h2-8,13,34H,9-12,14-15H2,1H3
InChIKeyWNOPZDIHWLGCGZ-UHFFFAOYSA-N
XLogP3.08
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.94
LogP ≤ 53.08
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-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione (CID 90402474) is 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione is Cn1c(=O)n(CCOCCO)c(=O)c2c1nc(OCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione?
The InChIKey is WNOPZDIHWLGCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O6/c1-31-21-20(22(35)32(24(31)36)9-11-37-12-10-34)33(14-16-5-7-18(26)8-6-16)23(30-21)38-15-17-3-2-4-19(13-17)39-25(27,28)29/h2-8,13,34H,9-12,14-15H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione has a molecular weight of 568.94 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione is sourced from PubChem (CID 90402474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).