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

C18H22N6O2 — CID 3097628

IUPAC8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(NN=Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H22N6O2/c1-3-4-8-11-24-14-15(23(2)18(26)21-16(14)25)20-17(24)22-19-12-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,20,22)(H,21,25,26)
InChIKeyVDWHFKNAJNOFSP-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.06
Rot. Bonds7

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

8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione (PubChem CID 3097628) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
PubChem CID3097628
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(NN=Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H22N6O2/c1-3-4-8-11-24-14-15(23(2)18(26)21-16(14)25)20-17(24)22-19-12-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,20,22)(H,21,25,26)
InChIKeyVDWHFKNAJNOFSP-UHFFFAOYSA-N
XLogP2.06
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038
7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 98130185
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
7-hexyl-3-methyl-8-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
CID 51056282
7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
CID 94189292
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 18206259
7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 3102119
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924

Frequently Asked Questions

What is the IUPAC name of 8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione?
The IUPAC name of 8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione (CID 3097628) is 8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione.
What is the SMILES notation for 8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione?
The canonical SMILES for 8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione is CCCCCn1c(NN=Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione?
The InChIKey is VDWHFKNAJNOFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-3-4-8-11-24-14-15(23(2)18(26)21-16(14)25)20-17(24)22-19-12-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,20,22)(H,21,25,26).
What are the key properties of 8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione?
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione has a molecular weight of 354.41 g/mol, XLogP of 2.06, 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-pentylpurine-2,6-dione is sourced from PubChem (CID 3097628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).