8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione

C20H15ClF2N6O2 — CID 4552354

IUPAC8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1c(F)cccc1Cl)n2Cc1ccc(F)cc1
InChIInChI=1S/C20H15ClF2N6O2/c1-28-17-16(18(30)26-20(28)31)29(10-11-5-7-12(22)8-6-11)19(25-17)27-24-9-13-14(21)3-2-4-15(13)23/h2-9H,10H2,1H3,(H,25,27)(H,26,30,31)
InChIKeyUOJJZDZSHBNBIK-UHFFFAOYSA-N
MW444.83 g/mol
LogP2.85
Rot. Bonds5

About 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione

8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 4552354) has the molecular formula C20H15ClF2N6O2 and a molecular weight of 444.83 g/mol. Its IUPAC name is 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID4552354
Molecular FormulaC20H15ClF2N6O2
Molecular Weight444.83 g/mol
Exact Mass444.09
IUPAC Name8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1c(F)cccc1Cl)n2Cc1ccc(F)cc1
InChIInChI=1S/C20H15ClF2N6O2/c1-28-17-16(18(30)26-20(28)31)29(10-11-5-7-12(22)8-6-11)19(25-17)27-24-9-13-14(21)3-2-4-15(13)23/h2-9H,10H2,1H3,(H,25,27)(H,26,30,31)
InChIKeyUOJJZDZSHBNBIK-UHFFFAOYSA-N
XLogP2.85
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 52.85
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-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 6027536
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136671398
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 44967615
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136749505
7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25352620
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135580283
7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 53275887
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3554591

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 4552354) is 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1c(F)cccc1Cl)n2Cc1ccc(F)cc1.
What is the InChIKey of 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is UOJJZDZSHBNBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N6O2/c1-28-17-16(18(30)26-20(28)31)29(10-11-5-7-12(22)8-6-11)19(25-17)27-24-9-13-14(21)3-2-4-15(13)23/h2-9H,10H2,1H3,(H,25,27)(H,26,30,31).
What are the key properties of 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 444.83 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4552354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).