8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

C22H22N6O2 — CID 3811766

IUPAC8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1ccccc1)n2CCCc1ccccc1
InChIInChI=1S/C22H22N6O2/c1-27-19-18(20(29)25-22(27)30)28(14-8-13-16-9-4-2-5-10-16)21(24-19)26-23-15-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,24,26)(H,25,29,30)
InChIKeyNZGACRBAVOCMII-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.50
Rot. Bonds7

About 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 3811766) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID3811766
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1ccccc1)n2CCCc1ccccc1
InChIInChI=1S/C22H22N6O2/c1-27-19-18(20(29)25-22(27)30)28(14-8-13-16-9-4-2-5-10-16)21(24-19)26-23-15-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,24,26)(H,25,29,30)
InChIKeyNZGACRBAVOCMII-UHFFFAOYSA-N
XLogP2.50
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.50
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-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
CID 91901277
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 5066688
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 22303658
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 18206259

Frequently Asked Questions

What is the IUPAC name of 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 3811766) is 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1ccccc1)n2CCCc1ccccc1.
What is the InChIKey of 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is NZGACRBAVOCMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-27-19-18(20(29)25-22(27)30)28(14-8-13-16-9-4-2-5-10-16)21(24-19)26-23-15-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,24,26)(H,25,29,30).
What are the key properties of 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 402.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 3811766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).