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

C22H19BrN4O4 — CID 90403825

IUPAC8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C22H19BrN4O4/c1-13(28)15-7-5-9-17(11-15)31-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)12-14-6-4-8-16(23)10-14/h4-11H,12H2,1-3H3
InChIKeyYHJIFDCDMIKEMW-UHFFFAOYSA-N
MW483.32 g/mol
LogP3.24
Rot. Bonds5

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

8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 90403825) has the molecular formula C22H19BrN4O4 and a molecular weight of 483.32 g/mol. Its IUPAC name is 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID90403825
Molecular FormulaC22H19BrN4O4
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC Name8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C22H19BrN4O4/c1-13(28)15-7-5-9-17(11-15)31-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)12-14-6-4-8-16(23)10-14/h4-11H,12H2,1-3H3
InChIKeyYHJIFDCDMIKEMW-UHFFFAOYSA-N
XLogP3.24
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-Ethyl-1,3-dimethyl-8-(4-propionyl-phenoxy)-3,7-dihydro-purine-2,6-dione
CID 5300283
8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 659212
7-(3-Bromo-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 11497051
7-benzyl-3-(3-bromo-4-methoxybenzyl)-5-ethyl-2-methoxy-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purin-4-one
CID 44459333
7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 989638
methyl 3-{[1,3-dimethyl-2,6-dioxo-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoate
CID 1493323
8-bromo-7-(2-(4-methoxyphenyl)-2-oxoethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 2999222
7-Benzyl-8-(4-methoxy-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 3596257
8-(2-Methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3709177
3-Benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione
CID 4792884

Frequently Asked Questions

What is the IUPAC name of 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 90403825) is 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YHJIFDCDMIKEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O4/c1-13(28)15-7-5-9-17(11-15)31-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)12-14-6-4-8-16(23)10-14/h4-11H,12H2,1-3H3.
What are the key properties of 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 483.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-acetylphenoxy)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).