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

C13H10BrClN4O2 — CID 1108925

IUPAC8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C13H10BrClN4O2/c1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7/h2-5H,6H2,1H3,(H,17,20,21)
InChIKeyDFJNPLNFFLLZCH-UHFFFAOYSA-N
MW369.61 g/mol
LogP1.89
Rot. Bonds2

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

8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 1108925) has the molecular formula C13H10BrClN4O2 and a molecular weight of 369.61 g/mol. Its IUPAC name is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID1108925
Molecular FormulaC13H10BrClN4O2
Molecular Weight369.61 g/mol
Exact Mass367.97
IUPAC Name8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C13H10BrClN4O2/c1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7/h2-5H,6H2,1H3,(H,17,20,21)
InChIKeyDFJNPLNFFLLZCH-UHFFFAOYSA-N
XLogP1.89
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.61
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione (CID 1108925) is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is DFJNPLNFFLLZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4O2/c1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7/h2-5H,6H2,1H3,(H,17,20,21).
What are the key properties of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 369.61 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1108925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).