7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione

C23H21BrN4O3 — CID 144719861

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione
SMILESC=C(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H21BrN4O3/c1-14(2)16-8-6-10-18(12-16)31-22-25-20-19(21(29)27(4)23(30)26(20)3)28(22)13-15-7-5-9-17(24)11-15/h5-12H,1,13H2,2-4H3
InChIKeyQEKHXLQXODFBDQ-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.07
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione (PubChem CID 144719861) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione
PubChem CID144719861
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione
SMILESC=C(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H21BrN4O3/c1-14(2)16-8-6-10-18(12-16)31-22-25-20-19(21(29)27(4)23(30)26(20)3)28(22)13-15-7-5-9-17(24)11-15/h5-12H,1,13H2,2-4H3
InChIKeyQEKHXLQXODFBDQ-UHFFFAOYSA-N
XLogP4.07
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione with MolForge

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
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
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-(3-Bromobenzyloxy)caffeine
CID 46232852
1,3,7-Trimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 910691
8-(3,4-dimethylphenoxy)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 973904
1,3-dimethyl-8-(3-methylphenoxy)-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CID 3485634
8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 659212
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione (CID 144719861) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione is C=C(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione?
The InChIKey is QEKHXLQXODFBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-14(2)16-8-6-10-18(12-16)31-22-25-20-19(21(29)27(4)23(30)26(20)3)28(22)13-15-7-5-9-17(24)11-15/h5-12H,1,13H2,2-4H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione has a molecular weight of 481.35 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione is sourced from PubChem (CID 144719861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).