8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

C22H21ClN6O2 — CID 3113060

IUPAC8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN6O2/c1-14(16-8-10-17(23)11-9-16)26-27-21-24-19-18(20(30)25-22(31)28(19)2)29(21)13-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,27)(H,25,30,31)
InChIKeyRJHRRGJLNQHIHX-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.16
Rot. Bonds6

About 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 3113060) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID3113060
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN6O2/c1-14(16-8-10-17(23)11-9-16)26-27-21-24-19-18(20(30)25-22(31)28(19)2)29(21)13-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,27)(H,25,30,31)
InChIKeyRJHRRGJLNQHIHX-UHFFFAOYSA-N
XLogP3.16
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.16
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-[(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
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136889987
7-[(4-fluorophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3500292
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123520
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935
7-[(3-bromophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3834288
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 3113060) is 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione is CC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is RJHRRGJLNQHIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-14(16-8-10-17(23)11-9-16)26-27-21-24-19-18(20(30)25-22(31)28(19)2)29(21)13-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,27)(H,25,30,31).
What are the key properties of 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 436.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 3113060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).