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

C21H18Br2N4O3 — CID 155908595

IUPAC1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2cccc(Br)c2)c(=O)c2c1nc(CO)n2Cc1cccc(Br)c1
InChIInChI=1S/C21H18Br2N4O3/c1-25-19-18(20(29)27(21(25)30)11-14-5-3-7-16(23)9-14)26(17(12-28)24-19)10-13-4-2-6-15(22)8-13/h2-9,28H,10-12H2,1H3
InChIKeyVBKHIRNMZQTJFD-UHFFFAOYSA-N
MW534.21 g/mol
LogP3.01
Rot. Bonds5

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

1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione (PubChem CID 155908595) has the molecular formula C21H18Br2N4O3 and a molecular weight of 534.21 g/mol. Its IUPAC name is 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione
PubChem CID155908595
Molecular FormulaC21H18Br2N4O3
Molecular Weight534.21 g/mol
Exact Mass531.97
IUPAC Name1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2cccc(Br)c2)c(=O)c2c1nc(CO)n2Cc1cccc(Br)c1
InChIInChI=1S/C21H18Br2N4O3/c1-25-19-18(20(29)27(21(25)30)11-14-5-3-7-16(23)9-14)26(17(12-28)24-19)10-13-4-2-6-15(22)8-13/h2-9,28H,10-12H2,1H3
InChIKeyVBKHIRNMZQTJFD-UHFFFAOYSA-N
XLogP3.01
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Bamifylline
CID 16229
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
L-97-1
CID 11627742
1,3-Dimethyl-8-morpholin-4-ylmethyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 647188
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
8-((2-HO-ET)Amino)-1,3-DI-ME-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2962706
8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3740004
1,7-dibenzyl-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3106064
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3819554
9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3721898
3-Benzyl-7-ethyl-8-(hydroxymethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 4402959

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione (CID 155908595) is 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2cccc(Br)c2)c(=O)c2c1nc(CO)n2Cc1cccc(Br)c1.
What is the InChIKey of 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione?
The InChIKey is VBKHIRNMZQTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N4O3/c1-25-19-18(20(29)27(21(25)30)11-14-5-3-7-16(23)9-14)26(17(12-28)24-19)10-13-4-2-6-15(22)8-13/h2-9,28H,10-12H2,1H3.
What are the key properties of 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione?
1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione has a molecular weight of 534.21 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[(3-bromophenyl)methyl]-8-(hydroxymethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 155908595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).