7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione

C14H12BrClN4O2 — CID 598171

IUPAC7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3
InChIKeyIYMTZTSOTHWRJI-UHFFFAOYSA-N
MW383.63 g/mol
LogP1.90
Rot. Bonds2

About 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione

7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione (PubChem CID 598171) has the molecular formula C14H12BrClN4O2 and a molecular weight of 383.63 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
PubChem CID598171
Molecular FormulaC14H12BrClN4O2
Molecular Weight383.63 g/mol
Exact Mass381.98
IUPAC Name7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3
InChIKeyIYMTZTSOTHWRJI-UHFFFAOYSA-N
XLogP1.90
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(4-bromophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 28769175
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 4607938
7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 82018552
7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 30301725
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 82018557
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 8018003

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione (CID 598171) is 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Br)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The InChIKey is IYMTZTSOTHWRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione has a molecular weight of 383.63 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 598171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).