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

C17H19ClN6O2 — CID 156590962

IUPAC8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(N/N=C/c2ccc(Cl)cc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H19ClN6O2/c1-10(2)9-24-13-14(23(3)17(26)21-15(13)25)20-16(24)22-19-8-11-4-6-12(18)7-5-11/h4-8,13-14H,1,9H2,2-3H3,(H,20,22)(H,21,25,26)/b19-8+
InChIKeyROBKLBAKXFKLIX-UFWORHAWSA-N
MW374.83 g/mol
LogP1.39
Rot. Bonds4

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

8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione (PubChem CID 156590962) has the molecular formula C17H19ClN6O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
PubChem CID156590962
Molecular FormulaC17H19ClN6O2
Molecular Weight374.83 g/mol
Exact Mass374.13
IUPAC Name8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(N/N=C/c2ccc(Cl)cc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H19ClN6O2/c1-10(2)9-24-13-14(23(3)17(26)21-15(13)25)20-16(24)22-19-8-11-4-6-12(18)7-5-11/h4-8,13-14H,1,9H2,2-3H3,(H,20,22)(H,21,25,26)/b19-8+
InChIKeyROBKLBAKXFKLIX-UFWORHAWSA-N
XLogP1.39
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 45043469
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589687
7-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186892
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
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-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74698698
2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-5-one;ethane
CID 176988476
8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156590361
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
CID 178186841
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione (CID 156590962) is 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione is C=C(C)CN1C(N/N=C/c2ccc(Cl)cc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is ROBKLBAKXFKLIX-UFWORHAWSA-N. The full InChI is InChI=1S/C17H19ClN6O2/c1-10(2)9-24-13-14(23(3)17(26)21-15(13)25)20-16(24)22-19-8-11-4-6-12(18)7-5-11/h4-8,13-14H,1,9H2,2-3H3,(H,20,22)(H,21,25,26)/b19-8+.
What are the key properties of 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 374.83 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156590962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).