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

C21H19BrN4O4 — CID 90403784

IUPAC7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H19BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,27H,11-12H2,1-2H3
InChIKeyLCFZVUUFPCKPBF-UHFFFAOYSA-N
MW471.31 g/mol
LogP2.53
Rot. Bonds5

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

7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 90403784) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
PubChem CID90403784
Molecular FormulaC21H19BrN4O4
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Name7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H19BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,27H,11-12H2,1-2H3
InChIKeyLCFZVUUFPCKPBF-UHFFFAOYSA-N
XLogP2.53
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

HC-070
CID 85473309
Dasantafil
CID 9871410
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
8-(3-Methoxybenzyloxy)caffeine
CID 658198
Msx-2
CID 10046145
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
1,3-dimethyl-8-(3-methylphenoxy)-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CID 3485634
7-benzyl-3-(3-bromo-4-hydroxybenzyl)-5-ethyl-2-methoxy-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purin-4-one
CID 10289243
7-(3-Bromo-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 11497051
8-Cyclohexylamino-1,3-diethyl-7-(3-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 23527107
(11R,15S)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 44274762
(R)-7-Benzyl-2-bromo-5-ethyl-3-(4-methoxy-benzyl)-7,8-dihydro-3H,5H-imidazo[2,1-b]purin-4-one
CID 44401724

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione (CID 90403784) is 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LCFZVUUFPCKPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,27H,11-12H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 471.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).