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

C21H21ClN6O2 — CID 156589688

IUPAC7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(/C=N/NC2=NC3C(C(=O)NC(=O)N3C)N2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H21ClN6O2/c1-13-6-8-14(9-7-13)11-23-26-20-24-18-17(19(29)25-21(30)27(18)2)28(20)12-15-4-3-5-16(22)10-15/h3-11,17-18H,12H2,1-2H3,(H,24,26)(H,25,29,30)/b23-11+
InChIKeyVNEXWBOUWFGSTP-FOKLQQMPSA-N
MW424.89 g/mol
LogP2.32
Rot. Bonds4

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

7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione (PubChem CID 156589688) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
PubChem CID156589688
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(/C=N/NC2=NC3C(C(=O)NC(=O)N3C)N2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H21ClN6O2/c1-13-6-8-14(9-7-13)11-23-26-20-24-18-17(19(29)25-21(30)27(18)2)28(20)12-15-4-3-5-16(22)10-15/h3-11,17-18H,12H2,1-2H3,(H,24,26)(H,25,29,30)/b23-11+
InChIKeyVNEXWBOUWFGSTP-FOKLQQMPSA-N
XLogP2.32
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.32
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-[(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-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 45043469
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-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 156590962
7-butyl-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 167997408
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591148
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156590361
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
CID 78379453
3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione
CID 156590590
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
CID 178186841
8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78303761

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione (CID 156589688) is 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione is Cc1ccc(/C=N/NC2=NC3C(C(=O)NC(=O)N3C)N2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is VNEXWBOUWFGSTP-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-13-6-8-14(9-7-13)11-23-26-20-24-18-17(19(29)25-21(30)27(18)2)28(20)12-15-4-3-5-16(22)10-15/h3-11,17-18H,12H2,1-2H3,(H,24,26)(H,25,29,30)/b23-11+.
What are the key properties of 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 424.89 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156589688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).