8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C14H12BrClN4O2 — CID 650153

IUPAC8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3
InChIKeyDMELHQBZQKVISN-UHFFFAOYSA-N
MW383.63 g/mol
LogP1.90
Rot. Bonds2

About 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 650153) has the molecular formula C14H12BrClN4O2 and a molecular weight of 383.63 g/mol. Its IUPAC name is 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID650153
Molecular FormulaC14H12BrClN4O2
Molecular Weight383.63 g/mol
Exact Mass381.98
IUPAC Name8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3
InChIKeyDMELHQBZQKVISN-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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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 650153) is 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DMELHQBZQKVISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3.
What are the key properties of 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-bromo-7-[(2-chlorophenyl)methyl]-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 8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 650153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).