8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione

C17H17BrN6O4 — CID 3772921

IUPAC8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H17BrN6O4/c1-4-5-24-12-14(23(2)17(27)21-15(12)26)20-16(24)22-19-8-9-6-10(18)13(25)11(7-9)28-3/h4,6-8,25H,1,5H2,2-3H3,(H,20,22)(H,21,26,27)
InChIKeyCSZVUFVEWRNQLL-UHFFFAOYSA-N
MW449.27 g/mol
LogP1.53
Rot. Bonds6

About 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione

8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 3772921) has the molecular formula C17H17BrN6O4 and a molecular weight of 449.27 g/mol. Its IUPAC name is 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
PubChem CID3772921
Molecular FormulaC17H17BrN6O4
Molecular Weight449.27 g/mol
Exact Mass448.05
IUPAC Name8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H17BrN6O4/c1-4-5-24-12-14(23(2)17(27)21-15(12)26)20-16(24)22-19-8-9-6-10(18)13(25)11(7-9)28-3/h4,6-8,25H,1,5H2,2-3H3,(H,20,22)(H,21,26,27)
InChIKeyCSZVUFVEWRNQLL-UHFFFAOYSA-N
XLogP1.53
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4670938
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 136767146
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3101151
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104096
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 136815721
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
8-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 135717268
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 18206259
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione (CID 3772921) is 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is CSZVUFVEWRNQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O4/c1-4-5-24-12-14(23(2)17(27)21-15(12)26)20-16(24)22-19-8-9-6-10(18)13(25)11(7-9)28-3/h4,6-8,25H,1,5H2,2-3H3,(H,20,22)(H,21,26,27).
What are the key properties of 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 449.27 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 3772921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).