8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

C21H27FN4O4 — CID 130445676

IUPAC8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Oc2cccc(CF)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C21H27FN4O4/c1-14(2)8-10-25-17-18(24(3)21(29)26(19(17)28)9-5-11-27)23-20(25)30-16-7-4-6-15(12-16)13-22/h4,6-7,12,14,27H,5,8-11,13H2,1-3H3
InChIKeyAZENYGVBRGHMBA-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.59
Rot. Bonds9

About 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 130445676) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID130445676
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Oc2cccc(CF)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C21H27FN4O4/c1-14(2)8-10-25-17-18(24(3)21(29)26(19(17)28)9-5-11-27)23-20(25)30-16-7-4-6-15(12-16)13-22/h4,6-7,12,14,27H,5,8-11,13H2,1-3H3
InChIKeyAZENYGVBRGHMBA-UHFFFAOYSA-N
XLogP2.59
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440947
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 162570477
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 85473180
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402645
1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440922
7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-6-methylheptyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 135269369
7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione
CID 130445709
7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 158784847
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402336

Frequently Asked Questions

What is the IUPAC name of 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 130445676) is 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(Oc2cccc(CF)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is AZENYGVBRGHMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-14(2)8-10-25-17-18(24(3)21(29)26(19(17)28)9-5-11-27)23-20(25)30-16-7-4-6-15(12-16)13-22/h4,6-7,12,14,27H,5,8-11,13H2,1-3H3.
What are the key properties of 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 418.47 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 130445676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).