1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione

C21H19BrN4O3 — CID 3849985

IUPAC1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1
InChIInChI=1S/C21H19BrN4O3/c1-13-4-10-16(11-5-13)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-6-8-15(22)9-7-14/h4-11H,12H2,1-3H3
InChIKeySRCCHSXHXRDJAG-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.35
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione

1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione (PubChem CID 3849985) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
PubChem CID3849985
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1
InChIInChI=1S/C21H19BrN4O3/c1-13-4-10-16(11-5-13)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-6-8-15(22)9-7-14/h4-11H,12H2,1-3H3
InChIKeySRCCHSXHXRDJAG-UHFFFAOYSA-N
XLogP3.35
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 4607938
2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893747
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106147
2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4893378
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione (CID 3849985) is 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione is Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione?
The InChIKey is SRCCHSXHXRDJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-13-4-10-16(11-5-13)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-6-8-15(22)9-7-14/h4-11H,12H2,1-3H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione?
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione has a molecular weight of 455.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 3849985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).