8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

C20H18ClFN6O2 — CID 156590361

IUPAC8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N/N=C/c1ccccc1Cl)N2Cc1ccccc1F
InChIInChI=1S/C20H18ClFN6O2/c1-27-17-16(18(29)25-20(27)30)28(11-13-7-3-5-9-15(13)22)19(24-17)26-23-10-12-6-2-4-8-14(12)21/h2-10,16-17H,11H2,1H3,(H,24,26)(H,25,29,30)/b23-10+
InChIKeyQZFUVYFEKOSZFS-AUEPDCJTSA-N
MW428.86 g/mol
LogP2.15
Rot. Bonds4

About 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 156590361) has the molecular formula C20H18ClFN6O2 and a molecular weight of 428.86 g/mol. Its IUPAC name is 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID156590361
Molecular FormulaC20H18ClFN6O2
Molecular Weight428.86 g/mol
Exact Mass428.12
IUPAC Name8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N/N=C/c1ccccc1Cl)N2Cc1ccccc1F
InChIInChI=1S/C20H18ClFN6O2/c1-27-17-16(18(29)25-20(27)30)28(11-13-7-3-5-9-15(13)22)19(24-17)26-23-10-12-6-2-4-8-14(12)21/h2-10,16-17H,11H2,1H3,(H,24,26)(H,25,29,30)/b23-10+
InChIKeyQZFUVYFEKOSZFS-AUEPDCJTSA-N
XLogP2.15
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186892
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
CID 178186841
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589687
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 45043469
7-butyl-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 167997408
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 156590962
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227852
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione
CID 73338175
7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73281675

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 156590361) is 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N/N=C/c1ccccc1Cl)N2Cc1ccccc1F.
What is the InChIKey of 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is QZFUVYFEKOSZFS-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18ClFN6O2/c1-27-17-16(18(29)25-20(27)30)28(11-13-7-3-5-9-15(13)22)19(24-17)26-23-10-12-6-2-4-8-14(12)21/h2-10,16-17H,11H2,1H3,(H,24,26)(H,25,29,30)/b23-10+.
What are the key properties of 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 428.86 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156590361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).