8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

C17H18ClFN6O2 — CID 6027536

IUPAC8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(N/N=C\c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H18ClFN6O2/c1-9(2)8-25-13-14(24(3)17(27)22-15(13)26)21-16(25)23-20-7-10-11(18)5-4-6-12(10)19/h4-7,9H,8H2,1-3H3,(H,21,23)(H,22,26,27)/b20-7-
InChIKeySROJIUKJSXVQTH-SCDVKCJHSA-N
MW392.82 g/mol
LogP2.32
Rot. Bonds5

About 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 6027536) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID6027536
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Name8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(N/N=C\c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H18ClFN6O2/c1-9(2)8-25-13-14(24(3)17(27)22-15(13)26)21-16(25)23-20-7-10-11(18)5-4-6-12(10)19/h4-7,9H,8H2,1-3H3,(H,21,23)(H,22,26,27)/b20-7-
InChIKeySROJIUKJSXVQTH-SCDVKCJHSA-N
XLogP2.32
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.32
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-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4552354
8-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 135717268
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 6154628
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3554591
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959
8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 22303660
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3275135
7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 7367860
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 92956138
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 6027536) is 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(N/N=C\c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is SROJIUKJSXVQTH-SCDVKCJHSA-N. The full InChI is InChI=1S/C17H18ClFN6O2/c1-9(2)8-25-13-14(24(3)17(27)22-15(13)26)21-16(25)23-20-7-10-11(18)5-4-6-12(10)19/h4-7,9H,8H2,1-3H3,(H,21,23)(H,22,26,27)/b20-7-.
What are the key properties of 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 392.82 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 6027536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).