8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione

C16H19BrN4O5 — CID 78202269

IUPAC8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(OCC(O)CN2C(Br)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C16H19BrN4O5/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-9(22)8-26-11-5-3-10(25-2)4-6-11/h3-6,9,12-13,22H,7-8H2,1-2H3,(H,19,23,24)
InChIKeySXYYXBGVUTWJOV-UHFFFAOYSA-N
MW427.26 g/mol
LogP0.38
Rot. Bonds6

About 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione

8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78202269) has the molecular formula C16H19BrN4O5 and a molecular weight of 427.26 g/mol. Its IUPAC name is 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78202269
Molecular FormulaC16H19BrN4O5
Molecular Weight427.26 g/mol
Exact Mass426.05
IUPAC Name8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(OCC(O)CN2C(Br)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C16H19BrN4O5/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-9(22)8-26-11-5-3-10(25-2)4-6-11/h3-6,9,12-13,22H,7-8H2,1-2H3,(H,19,23,24)
InChIKeySXYYXBGVUTWJOV-UHFFFAOYSA-N
XLogP0.38
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981
8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303723
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
ethyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 74472215
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
pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 74692693
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 73448820
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 74609768

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 78202269) is 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione is COc1ccc(OCC(O)CN2C(Br)=NC3C2C(=O)NC(=O)N3C)cc1.
What is the InChIKey of 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is SXYYXBGVUTWJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O5/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-9(22)8-26-11-5-3-10(25-2)4-6-11/h3-6,9,12-13,22H,7-8H2,1-2H3,(H,19,23,24).
What are the key properties of 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 427.26 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78202269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).