8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C23H23BrN6O3 — CID 82018720

IUPAC8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIInChI=1S/C23H23BrN6O3/c1-14-6-5-7-15(10-14)13-30-19-20(28(2)23(32)29(3)21(19)31)26-22(30)27-25-12-16-11-17(24)8-9-18(16)33-4/h5-12H,13H2,1-4H3,(H,26,27)/b25-12+
InChIKeyJNMDEFYHJOYFND-BRJLIKDPSA-N
MW511.38 g/mol
LogP3.01
Rot. Bonds6

About 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 82018720) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID82018720
Molecular FormulaC23H23BrN6O3
Molecular Weight511.38 g/mol
Exact Mass510.10
IUPAC Name8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIInChI=1S/C23H23BrN6O3/c1-14-6-5-7-15(10-14)13-30-19-20(28(2)23(32)29(3)21(19)31)26-22(30)27-25-12-16-11-17(24)8-9-18(16)33-4/h5-12H,13H2,1-4H3,(H,26,27)/b25-12+
InChIKeyJNMDEFYHJOYFND-BRJLIKDPSA-N
XLogP3.01
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 82018720) is 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1.
What is the InChIKey of 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is JNMDEFYHJOYFND-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H23BrN6O3/c1-14-6-5-7-15(10-14)13-30-19-20(28(2)23(32)29(3)21(19)31)26-22(30)27-25-12-16-11-17(24)8-9-18(16)33-4/h5-12H,13H2,1-4H3,(H,26,27)/b25-12+.
What are the key properties of 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 511.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 82018720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).