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

C16H18BrN5O3 — CID 3139404

IUPAC7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C16H18BrN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-6-7-23)9-10-4-3-5-11(17)8-10/h3-5,8,23H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyOHQVQJZIENPLCV-UHFFFAOYSA-N
MW408.26 g/mol
LogP0.65
Rot. Bonds5

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

7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 3139404) has the molecular formula C16H18BrN5O3 and a molecular weight of 408.26 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID3139404
Molecular FormulaC16H18BrN5O3
Molecular Weight408.26 g/mol
Exact Mass407.06
IUPAC Name7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C16H18BrN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-6-7-23)9-10-4-3-5-11(17)8-10/h3-5,8,23H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyOHQVQJZIENPLCV-UHFFFAOYSA-N
XLogP0.65
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (CID 3139404) is 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCO)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is OHQVQJZIENPLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-6-7-23)9-10-4-3-5-11(17)8-10/h3-5,8,23H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 408.26 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3139404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).