7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione

C15H18BrN5O2 — CID 78317477

IUPAC7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CCNCc1ccccc1
InChIInChI=1S/C15H18BrN5O2/c1-20-12-11(13(22)19-15(20)23)21(14(16)18-12)8-7-17-9-10-5-3-2-4-6-10/h2-6,11-12,17H,7-9H2,1H3,(H,19,22,23)
InChIKeyYGSGQGWHFRMKGJ-UHFFFAOYSA-N
MW380.25 g/mol
LogP0.72
Rot. Bonds5

About 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione

7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78317477) has the molecular formula C15H18BrN5O2 and a molecular weight of 380.25 g/mol. Its IUPAC name is 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78317477
Molecular FormulaC15H18BrN5O2
Molecular Weight380.25 g/mol
Exact Mass379.06
IUPAC Name7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CCNCc1ccccc1
InChIInChI=1S/C15H18BrN5O2/c1-20-12-11(13(22)19-15(20)23)21(14(16)18-12)8-7-17-9-10-5-3-2-4-6-10/h2-6,11-12,17H,7-9H2,1H3,(H,19,22,23)
InChIKeyYGSGQGWHFRMKGJ-UHFFFAOYSA-N
XLogP0.72
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide
CID 78335060
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784
8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227852
8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303723
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470

Frequently Asked Questions

What is the IUPAC name of 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione (CID 78317477) is 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(Br)N2CCNCc1ccccc1.
What is the InChIKey of 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is YGSGQGWHFRMKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O2/c1-20-12-11(13(22)19-15(20)23)21(14(16)18-12)8-7-17-9-10-5-3-2-4-6-10/h2-6,11-12,17H,7-9H2,1H3,(H,19,22,23).
What are the key properties of 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione?
7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 380.25 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78317477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).