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

C19H22N6O3 — CID 3727636

IUPAC8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(NN=Cc2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N6O3/c1-12(2)11-25-15-16(23(3)19(27)24(4)17(15)26)21-18(25)22-20-10-13-6-8-14(28-5)9-7-13/h6-10H,1,11H2,2-5H3,(H,21,22)
InChIKeyOZZLMJCSHCDFEI-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.46
Rot. Bonds6

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

8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 3727636) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID3727636
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(NN=Cc2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N6O3/c1-12(2)11-25-15-16(23(3)19(27)24(4)17(15)26)21-18(25)22-20-10-13-6-8-14(28-5)9-7-13/h6-10H,1,11H2,2-5H3,(H,21,22)
InChIKeyOZZLMJCSHCDFEI-UHFFFAOYSA-N
XLogP1.46
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 3600648
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
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3607688
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 135562883
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 27545556
7-ethyl-8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3765780

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 3727636) is 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(NN=Cc2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is OZZLMJCSHCDFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-12(2)11-25-15-16(23(3)19(27)24(4)17(15)26)21-18(25)22-20-10-13-6-8-14(28-5)9-7-13/h6-10H,1,11H2,2-5H3,(H,21,22).
What are the key properties of 8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 1.46, 6 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-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 3727636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).