7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione

C23H23BrN6O4 — CID 3848158

IUPAC7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione
SMILESCC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H23BrN6O4/c1-14(15-6-4-3-5-7-15)27-28-22-25-20-19(21(32)26-23(33)29(20)2)30(22)12-17(31)13-34-18-10-8-16(24)9-11-18/h3-11,17,31H,12-13H2,1-2H3,(H,25,28)(H,26,32,33)
InChIKeyKDKHLBQZEXOAFM-UHFFFAOYSA-N
MW527.38 g/mol
LogP2.46
Rot. Bonds8

About 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione

7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione (PubChem CID 3848158) has the molecular formula C23H23BrN6O4 and a molecular weight of 527.38 g/mol. Its IUPAC name is 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione
PubChem CID3848158
Molecular FormulaC23H23BrN6O4
Molecular Weight527.38 g/mol
Exact Mass526.10
IUPAC Name7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione
SMILESCC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H23BrN6O4/c1-14(15-6-4-3-5-7-15)27-28-22-25-20-19(21(32)26-23(33)29(20)2)30(22)12-17(31)13-34-18-10-8-16(24)9-11-18/h3-11,17,31H,12-13H2,1-2H3,(H,25,28)(H,26,32,33)
InChIKeyKDKHLBQZEXOAFM-UHFFFAOYSA-N
XLogP2.46
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione with MolForge

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Related Compounds

N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide
CID 4304851
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136699353
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135411978
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 137066001
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride
CID 171151048
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione (CID 3848158) is 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione is CC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione?
The InChIKey is KDKHLBQZEXOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O4/c1-14(15-6-4-3-5-7-15)27-28-22-25-20-19(21(32)26-23(33)29(20)2)30(22)12-17(31)13-34-18-10-8-16(24)9-11-18/h3-11,17,31H,12-13H2,1-2H3,(H,25,28)(H,26,32,33).
What are the key properties of 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione?
7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 527.38 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 3848158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).