8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione

C14H12BrFN4O2 — CID 155654778

IUPAC8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)c(F)c1
InChIInChI=1S/C14H12BrFN4O2/c1-7-3-4-8(9(16)5-7)6-20-10-11(17-13(20)15)19(2)14(22)18-12(10)21/h3-5H,6H2,1-2H3,(H,18,21,22)
InChIKeyKUXCLZZMQQKGHD-UHFFFAOYSA-N
MW367.18 g/mol
LogP1.68
Rot. Bonds2

About 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione

8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 155654778) has the molecular formula C14H12BrFN4O2 and a molecular weight of 367.18 g/mol. Its IUPAC name is 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID155654778
Molecular FormulaC14H12BrFN4O2
Molecular Weight367.18 g/mol
Exact Mass366.01
IUPAC Name8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)c(F)c1
InChIInChI=1S/C14H12BrFN4O2/c1-7-3-4-8(9(16)5-7)6-20-10-11(17-13(20)15)19(2)14(22)18-12(10)21/h3-5H,6H2,1-2H3,(H,18,21,22)
InChIKeyKUXCLZZMQQKGHD-UHFFFAOYSA-N
XLogP1.68
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575
8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16810651
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16619049

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione (CID 155654778) is 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione is Cc1ccc(Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)c(F)c1.
What is the InChIKey of 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is KUXCLZZMQQKGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O2/c1-7-3-4-8(9(16)5-7)6-20-10-11(17-13(20)15)19(2)14(22)18-12(10)21/h3-5H,6H2,1-2H3,(H,18,21,22).
What are the key properties of 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione?
8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 367.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 155654778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).