8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C23H24N6O3 — CID 3600648

IUPAC8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1
InChIInChI=1S/C23H24N6O3/c1-27-20-19(21(30)28(2)23(27)31)29(14-13-16-7-5-4-6-8-16)22(25-20)26-24-15-17-9-11-18(32-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,25,26)
InChIKeyLDUAWRDQWRJJQC-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.13
Rot. Bonds7

About 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 3600648) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID3600648
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1
InChIInChI=1S/C23H24N6O3/c1-27-20-19(21(30)28(2)23(27)31)29(14-13-16-7-5-4-6-8-16)22(25-20)26-24-15-17-9-11-18(32-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,25,26)
InChIKeyLDUAWRDQWRJJQC-UHFFFAOYSA-N
XLogP2.13
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione with MolForge

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Related Compounds

8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3727636
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-benzyl-8-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136906141
7-benzyl-8-[(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171363084
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 4195564
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135720015
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 5163302

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 3600648) is 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1.
What is the InChIKey of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is LDUAWRDQWRJJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-27-20-19(21(30)28(2)23(27)31)29(14-13-16-7-5-4-6-8-16)22(25-20)26-24-15-17-9-11-18(32-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,25,26).
What are the key properties of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 432.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 3600648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).