3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione

C21H19N7O5 — CID 3779712

IUPAC3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2CCOc1ccccc1
InChIInChI=1S/C21H19N7O5/c1-26-18-17(19(29)24-21(26)30)27(10-11-33-16-8-3-2-4-9-16)20(23-18)25-22-13-14-6-5-7-15(12-14)28(31)32/h2-9,12-13H,10-11H2,1H3,(H,23,25)(H,24,29,30)
InChIKeyUNESIJGMCZQKQN-UHFFFAOYSA-N
MW449.43 g/mol
LogP1.86
Rot. Bonds8

About 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione

3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 3779712) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID3779712
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2CCOc1ccccc1
InChIInChI=1S/C21H19N7O5/c1-26-18-17(19(29)24-21(26)30)27(10-11-33-16-8-3-2-4-9-16)20(23-18)25-22-13-14-6-5-7-15(12-14)28(31)32/h2-9,12-13H,10-11H2,1H3,(H,23,25)(H,24,29,30)
InChIKeyUNESIJGMCZQKQN-UHFFFAOYSA-N
XLogP1.86
TPSA149.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 3102119
7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 98130185
8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
CID 91901277
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 5066688
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3452510
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione (CID 3779712) is 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2CCOc1ccccc1.
What is the InChIKey of 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is UNESIJGMCZQKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c1-26-18-17(19(29)24-21(26)30)27(10-11-33-16-8-3-2-4-9-16)20(23-18)25-22-13-14-6-5-7-15(12-14)28(31)32/h2-9,12-13H,10-11H2,1H3,(H,23,25)(H,24,29,30).
What are the key properties of 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione?
3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 449.43 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 3779712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).