3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione

C24H34N6O2 — CID 3107477

IUPAC3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
SMILESCCCCCCCCn1c(NN=C(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C24H34N6O2/c1-4-6-7-8-9-13-17-30-20-21(29(3)24(32)26-22(20)31)25-23(30)28-27-19(14-5-2)18-15-11-10-12-16-18/h10-12,15-16H,4-9,13-14,17H2,1-3H3,(H,25,28)(H,26,31,32)
InChIKeyHJCNIKZCUVARIC-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.40
Rot. Bonds12

About 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione

3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione (PubChem CID 3107477) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
PubChem CID3107477
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
SMILESCCCCCCCCn1c(NN=C(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C24H34N6O2/c1-4-6-7-8-9-13-17-30-20-21(29(3)24(32)26-22(20)31)25-23(30)28-27-19(14-5-2)18-15-11-10-12-16-18/h10-12,15-16H,4-9,13-14,17H2,1-3H3,(H,25,28)(H,26,31,32)
InChIKeyHJCNIKZCUVARIC-UHFFFAOYSA-N
XLogP4.40
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.40
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

7-[(2R)-2-hydroxypropyl]-3-methyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 7214260
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
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-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione (CID 3107477) is 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione is CCCCCCCCn1c(NN=C(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione?
The InChIKey is HJCNIKZCUVARIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-4-6-7-8-9-13-17-30-20-21(29(3)24(32)26-22(20)31)25-23(30)28-27-19(14-5-2)18-15-11-10-12-16-18/h10-12,15-16H,4-9,13-14,17H2,1-3H3,(H,25,28)(H,26,31,32).
What are the key properties of 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione?
3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 438.58 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 3107477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).