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

C16H19BrN6O2 — CID 3581877

IUPAC8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCN)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C16H19BrN6O2/c1-21-13-12(14(24)22(2)16(21)25)23(15(20-13)19-7-6-18)9-10-4-3-5-11(17)8-10/h3-5,8H,6-7,9,18H2,1-2H3,(H,19,20)
InChIKeyOWWRZPUENAQMET-UHFFFAOYSA-N
MW407.27 g/mol
LogP0.62
Rot. Bonds5

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

8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3581877) has the molecular formula C16H19BrN6O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3581877
Molecular FormulaC16H19BrN6O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Name8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCN)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C16H19BrN6O2/c1-21-13-12(14(24)22(2)16(21)25)23(15(20-13)19-7-6-18)9-10-4-3-5-11(17)8-10/h3-5,8H,6-7,9,18H2,1-2H3,(H,19,20)
InChIKeyOWWRZPUENAQMET-UHFFFAOYSA-N
XLogP0.62
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
CID 17407784
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23959062
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethenyl)purine-2,6-dione
CID 123218994
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3581877) is 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCN)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OWWRZPUENAQMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O2/c1-21-13-12(14(24)22(2)16(21)25)23(15(20-13)19-7-6-18)9-10-4-3-5-11(17)8-10/h3-5,8H,6-7,9,18H2,1-2H3,(H,19,20).
What are the key properties of 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 407.27 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3581877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).