1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione

C18H19F3N4O5 — CID 172772688

IUPAC1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCCCOc3ccc(OC(F)(F)F)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H19F3N4O5/c1-23-13-14(24(2)17(27)25(3)15(13)26)22-16(23)29-10-4-9-28-11-5-7-12(8-6-11)30-18(19,20)21/h5-8H,4,9-10H2,1-3H3
InChIKeyNEEZXKAYUREILU-UHFFFAOYSA-N
MW428.37 g/mol
LogP1.72
Rot. Bonds7

About 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione

1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione (PubChem CID 172772688) has the molecular formula C18H19F3N4O5 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
PubChem CID172772688
Molecular FormulaC18H19F3N4O5
Molecular Weight428.37 g/mol
Exact Mass428.13
IUPAC Name1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCCCOc3ccc(OC(F)(F)F)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H19F3N4O5/c1-23-13-14(24(2)17(27)25(3)15(13)26)22-16(23)29-10-4-9-28-11-5-7-12(8-6-11)30-18(19,20)21/h5-8H,4,9-10H2,1-3H3
InChIKeyNEEZXKAYUREILU-UHFFFAOYSA-N
XLogP1.72
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 162570462
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593363
1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
CID 664016
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402813
7-ethyl-1-[(E)-3-hydroxyprop-1-enyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593381
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione (CID 172772688) is 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(OCCCOc3ccc(OC(F)(F)F)cc3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione?
The InChIKey is NEEZXKAYUREILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5/c1-23-13-14(24(2)17(27)25(3)15(13)26)22-16(23)29-10-4-9-28-11-5-7-12(8-6-11)30-18(19,20)21/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione?
1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione has a molecular weight of 428.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione is sourced from PubChem (CID 172772688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).