8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione

C21H21BrN6O3 — CID 156591350

IUPAC8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N/N=C/c1ccc(Br)cc1)N2CCOc1ccccc1
InChIInChI=1S/C21H21BrN6O3/c1-27-18-17(19(29)25-21(27)30)28(11-12-31-16-5-3-2-4-6-16)20(24-18)26-23-13-14-7-9-15(22)10-8-14/h2-10,13,17-18H,11-12H2,1H3,(H,24,26)(H,25,29,30)/b23-13+
InChIKeyOIBHKEMXAGOYMV-YDZHTSKRSA-N
MW485.34 g/mol
LogP2.00
Rot. Bonds6

About 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione

8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 156591350) has the molecular formula C21H21BrN6O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
PubChem CID156591350
Molecular FormulaC21H21BrN6O3
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N/N=C/c1ccc(Br)cc1)N2CCOc1ccccc1
InChIInChI=1S/C21H21BrN6O3/c1-27-18-17(19(29)25-21(27)30)28(11-12-31-16-5-3-2-4-6-16)20(24-18)26-23-13-14-7-9-15(22)10-8-14/h2-10,13,17-18H,11-12H2,1H3,(H,24,26)(H,25,29,30)/b23-13+
InChIKeyOIBHKEMXAGOYMV-YDZHTSKRSA-N
XLogP2.00
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591148
7-butyl-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 167997408
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 156590962
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 45043469
7-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186892
8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591092
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589687
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186789
1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 45043449
8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 78337223
3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione
CID 156590590

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione (CID 156591350) is 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N/N=C/c1ccc(Br)cc1)N2CCOc1ccccc1.
What is the InChIKey of 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is OIBHKEMXAGOYMV-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21BrN6O3/c1-27-18-17(19(29)25-21(27)30)28(11-12-31-16-5-3-2-4-6-16)20(24-18)26-23-13-14-7-9-15(22)10-8-14/h2-10,13,17-18H,11-12H2,1H3,(H,24,26)(H,25,29,30)/b23-13+.
What are the key properties of 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione?
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 485.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156591350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).