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

C21H28ClFN6O2 — CID 178186841

IUPAC8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCN1C(N/N=C/c2c(F)cccc2Cl)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H28ClFN6O2/c1-3-4-5-6-7-8-12-29-17-18(28(2)21(31)26-19(17)30)25-20(29)27-24-13-14-15(22)10-9-11-16(14)23/h9-11,13,17-18H,3-8,12H2,1-2H3,(H,25,27)(H,26,30,31)/b24-13+
InChIKeyGEEFBQAPODVLDS-ZMOGYAJESA-N
MW450.95 g/mol
LogP3.31
Rot. Bonds9

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

8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione (PubChem CID 178186841) has the molecular formula C21H28ClFN6O2 and a molecular weight of 450.95 g/mol. Its IUPAC name is 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
PubChem CID178186841
Molecular FormulaC21H28ClFN6O2
Molecular Weight450.95 g/mol
Exact Mass450.19
IUPAC Name8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCN1C(N/N=C/c2c(F)cccc2Cl)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H28ClFN6O2/c1-3-4-5-6-7-8-12-29-17-18(28(2)21(31)26-19(17)30)25-20(29)27-24-13-14-15(22)10-9-11-16(14)23/h9-11,13,17-18H,3-8,12H2,1-2H3,(H,25,27)(H,26,30,31)/b24-13+
InChIKeyGEEFBQAPODVLDS-ZMOGYAJESA-N
XLogP3.31
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-butyl-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 167997408
3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione
CID 156590590
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186789
8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156590361
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329024
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 73329021
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591148
7-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186892
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 45043469
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589687
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 156590962

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione (CID 178186841) is 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione is CCCCCCCCN1C(N/N=C/c2c(F)cccc2Cl)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione?
The InChIKey is GEEFBQAPODVLDS-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H28ClFN6O2/c1-3-4-5-6-7-8-12-29-17-18(28(2)21(31)26-19(17)30)25-20(29)27-24-13-14-15(22)10-9-11-16(14)23/h9-11,13,17-18H,3-8,12H2,1-2H3,(H,25,27)(H,26,30,31)/b24-13+.
What are the key properties of 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione?
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione has a molecular weight of 450.95 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 178186841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).