7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

C21H16BrF3N4O3 — CID 90403685

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H16BrF3N4O3/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-5-3-7-14(22)9-12)19(26-17)32-15-8-4-6-13(10-15)21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyDWWPOVKCDNISIJ-UHFFFAOYSA-N
MW509.28 g/mol
LogP4.06
Rot. Bonds4

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90403685) has the molecular formula C21H16BrF3N4O3 and a molecular weight of 509.28 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90403685
Molecular FormulaC21H16BrF3N4O3
Molecular Weight509.28 g/mol
Exact Mass508.04
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H16BrF3N4O3/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-5-3-7-14(22)9-12)19(26-17)32-15-8-4-6-13(10-15)21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyDWWPOVKCDNISIJ-UHFFFAOYSA-N
XLogP4.06
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione with MolForge

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Related Compounds

7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403782
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 121354558
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 162593371
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione
CID 1107298
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
CID 161035595
CID 161035595

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90403685) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is DWWPOVKCDNISIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O3/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-5-3-7-14(22)9-12)19(26-17)32-15-8-4-6-13(10-15)21(23,24)25/h3-10H,11H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 509.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).