8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C15H12BrF3N4O2 — CID 129249276

IUPAC8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(Br)nc2c1c(=O)n(Cc1ccc(C(F)(F)F)cc1)c(=O)n2C
InChIInChI=1S/C15H12BrF3N4O2/c1-21-10-11(20-13(21)16)22(2)14(25)23(12(10)24)7-8-3-5-9(6-4-8)15(17,18)19/h3-6H,7H2,1-2H3
InChIKeyIKGMCPHFEZSYFA-UHFFFAOYSA-N
MW417.19 g/mol
LogP2.26
Rot. Bonds2

About 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 129249276) has the molecular formula C15H12BrF3N4O2 and a molecular weight of 417.19 g/mol. Its IUPAC name is 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID129249276
Molecular FormulaC15H12BrF3N4O2
Molecular Weight417.19 g/mol
Exact Mass416.01
IUPAC Name8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(Br)nc2c1c(=O)n(Cc1ccc(C(F)(F)F)cc1)c(=O)n2C
InChIInChI=1S/C15H12BrF3N4O2/c1-21-10-11(20-13(21)16)22(2)14(25)23(12(10)24)7-8-3-5-9(6-4-8)15(17,18)19/h3-6H,7H2,1-2H3
InChIKeyIKGMCPHFEZSYFA-UHFFFAOYSA-N
XLogP2.26
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 129249460
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250118
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 144789023
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4893378
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 129249276) is 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is Cn1c(Br)nc2c1c(=O)n(Cc1ccc(C(F)(F)F)cc1)c(=O)n2C.
What is the InChIKey of 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is IKGMCPHFEZSYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N4O2/c1-21-10-11(20-13(21)16)22(2)14(25)23(12(10)24)7-8-3-5-9(6-4-8)15(17,18)19/h3-6H,7H2,1-2H3.
What are the key properties of 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 417.19 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 129249276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).