8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

C15H17BrN4O4 — CID 78213001

IUPAC8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CC(O)COc1ccccc1
InChIInChI=1S/C15H17BrN4O4/c1-19-12-11(13(22)18-15(19)23)20(14(16)17-12)7-9(21)8-24-10-5-3-2-4-6-10/h2-6,9,11-12,21H,7-8H2,1H3,(H,18,22,23)
InChIKeyFDOGMNJLTCXUAN-UHFFFAOYSA-N
MW397.23 g/mol
LogP0.37
Rot. Bonds5

About 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78213001) has the molecular formula C15H17BrN4O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78213001
Molecular FormulaC15H17BrN4O4
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CC(O)COc1ccccc1
InChIInChI=1S/C15H17BrN4O4/c1-19-12-11(13(22)18-15(19)23)20(14(16)17-12)7-9(21)8-24-10-5-3-2-4-6-10/h2-6,9,11-12,21H,7-8H2,1H3,(H,18,22,23)
InChIKeyFDOGMNJLTCXUAN-UHFFFAOYSA-N
XLogP0.37
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303723
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212792
ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 78303392
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 73448820
ethyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 74472215
7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
CID 78317477
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156590319
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327828
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74733544

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78213001) is 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(Br)N2CC(O)COc1ccccc1.
What is the InChIKey of 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is FDOGMNJLTCXUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4/c1-19-12-11(13(22)18-15(19)23)20(14(16)17-12)7-9(21)8-24-10-5-3-2-4-6-10/h2-6,9,11-12,21H,7-8H2,1H3,(H,18,22,23).
What are the key properties of 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 397.23 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78213001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).