7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

C21H18Cl2N6O2 — CID 3778925

IUPAC7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NN=Cc3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H18Cl2N6O2/c1-27-18-17(19(30)28(2)21(27)31)29(12-14-5-9-16(23)10-6-14)20(25-18)26-24-11-13-3-7-15(22)8-4-13/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyMTFKSLOHPZDIFF-UHFFFAOYSA-N
MW457.32 g/mol
LogP3.23
Rot. Bonds5

About 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3778925) has the molecular formula C21H18Cl2N6O2 and a molecular weight of 457.32 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3778925
Molecular FormulaC21H18Cl2N6O2
Molecular Weight457.32 g/mol
Exact Mass456.09
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NN=Cc3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H18Cl2N6O2/c1-27-18-17(19(30)28(2)21(27)31)29(12-14-5-9-16(23)10-6-14)20(25-18)26-24-11-13-3-7-15(22)8-4-13/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyMTFKSLOHPZDIFF-UHFFFAOYSA-N
XLogP3.23
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136762272
7-[(4-fluorophenyl)methyl]-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3821375
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 25334743
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621
7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 4308825
7-benzyl-8-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136906141
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (CID 3778925) is 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NN=Cc3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MTFKSLOHPZDIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O2/c1-27-18-17(19(30)28(2)21(27)31)29(12-14-5-9-16(23)10-6-14)20(25-18)26-24-11-13-3-7-15(22)8-4-13/h3-11H,12H2,1-2H3,(H,25,26).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 457.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3778925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).