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

C23H20ClF3N4O4 — CID 90402683

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O4/c1-30-20-19(21(32)29-22(30)33)31(13-14-7-9-15(24)10-8-14)18(28-20)6-3-11-34-16-4-2-5-17(12-16)35-23(25,26)27/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33)
InChIKeyQINWAWDCTMVVCU-UHFFFAOYSA-N
MW508.88 g/mol
LogP4.04
Rot. Bonds8

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

7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (PubChem CID 90402683) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
PubChem CID90402683
Molecular FormulaC23H20ClF3N4O4
Molecular Weight508.88 g/mol
Exact Mass508.11
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O4/c1-30-20-19(21(32)29-22(30)33)31(13-14-7-9-15(24)10-8-14)18(28-20)6-3-11-34-16-4-2-5-17(12-16)35-23(25,26)27/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33)
InChIKeyQINWAWDCTMVVCU-UHFFFAOYSA-N
XLogP4.04
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (CID 90402683) is 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?
The InChIKey is QINWAWDCTMVVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c1-30-20-19(21(32)29-22(30)33)31(13-14-7-9-15(24)10-8-14)18(28-20)6-3-11-34-16-4-2-5-17(12-16)35-23(25,26)27/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33).
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione has a molecular weight of 508.88 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is sourced from PubChem (CID 90402683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).