7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H22BrF3N4O5 — CID 90402986

IUPAC7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1
InChIInChI=1S/C24H22BrF3N4O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28/h2,4-9,12,33H,3,10-11,13-14H2,1H3
InChIKeyUVXKYEZWMPPSOT-UHFFFAOYSA-N
MW583.36 g/mol
LogP3.91
Rot. Bonds9

About 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402986) has the molecular formula C24H22BrF3N4O5 and a molecular weight of 583.36 g/mol. Its IUPAC name is 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402986
Molecular FormulaC24H22BrF3N4O5
Molecular Weight583.36 g/mol
Exact Mass582.07
IUPAC Name7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1
InChIInChI=1S/C24H22BrF3N4O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28/h2,4-9,12,33H,3,10-11,13-14H2,1H3
InChIKeyUVXKYEZWMPPSOT-UHFFFAOYSA-N
XLogP3.91
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402986) is 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1.
What is the InChIKey of 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is UVXKYEZWMPPSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28/h2,4-9,12,33H,3,10-11,13-14H2,1H3.
What are the key properties of 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 583.36 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).