7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione

C21H18BrN7O4 — CID 6173814

About 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione

7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione (PubChem CID 6173814) has the molecular formula C21H18BrN7O4 and a molecular weight of 512.32 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
• PubChem CID: 6173814
• Molecular Formula: C21H18BrN7O4
• Molecular Weight: 512.32 g/mol
• Exact Mass: 511.06
• IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
• SMILES: C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H18BrN7O4/c1-12(14-6-4-8-16(10-14)29(32)33)25-26-20-23-18-17(19(30)24-21(31)27(18)2)28(20)11-13-5-3-7-15(22)9-13/h3-10H,11H2,1-2H3,(H,23,26)(H,24,30,31)/b25-12-
• InChIKey: OFYIPMPVIBQYET-ROTLSHHCSA-N
• XLogP: 2.98
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.32
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione (CID 6173814) is 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione is C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione?

The InChIKey is OFYIPMPVIBQYET-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H18BrN7O4/c1-12(14-6-4-8-16(10-14)29(32)33)25-26-20-23-18-17(19(30)24-21(31)27(18)2)28(20)11-13-5-3-7-15(22)9-13/h3-10H,11H2,1-2H3,(H,23,26)(H,24,30,31)/b25-12-.

What are the key properties of 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione?

7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 512.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 6173814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).