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

C18H21BrN6O4 — CID 4670938

IUPAC8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCOc1cc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc(Br)c1O
InChIInChI=1S/C18H21BrN6O4/c1-9(2)8-25-13-15(24(3)18(28)22-16(13)27)21-17(25)23-20-7-10-5-11(19)14(26)12(6-10)29-4/h5-7,9,26H,8H2,1-4H3,(H,21,23)(H,22,27,28)
InChIKeyUTQAEIZPZWDWKD-UHFFFAOYSA-N
MW465.31 g/mol
LogP2.00
Rot. Bonds6

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

8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 4670938) has the molecular formula C18H21BrN6O4 and a molecular weight of 465.31 g/mol. Its IUPAC name is 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID4670938
Molecular FormulaC18H21BrN6O4
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC Name8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCOc1cc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc(Br)c1O
InChIInChI=1S/C18H21BrN6O4/c1-9(2)8-25-13-15(24(3)18(28)22-16(13)27)21-17(25)23-20-7-10-5-11(19)14(26)12(6-10)29-4/h5-7,9,26H,8H2,1-4H3,(H,21,23)(H,22,27,28)
InChIKeyUTQAEIZPZWDWKD-UHFFFAOYSA-N
XLogP2.00
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 52.00
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': '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-prop-2-enylpurine-2,6-dione
CID 3772921
8-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 135717268
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 136767146
8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 22303660
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 136815721
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 137066001
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
CID 129375354
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 4670938) is 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is COc1cc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc(Br)c1O.
What is the InChIKey of 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is UTQAEIZPZWDWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O4/c1-9(2)8-25-13-15(24(3)18(28)22-16(13)27)21-17(25)23-20-7-10-5-11(19)14(26)12(6-10)29-4/h5-7,9,26H,8H2,1-4H3,(H,21,23)(H,22,27,28).
What are the key properties of 8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 465.31 g/mol, XLogP of 2.00, 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-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 4670938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).