2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol

C21H20Br2N4O3 — CID 135536503

About 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol

2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol (PubChem CID 135536503) has the molecular formula C21H20Br2N4O3 and a molecular weight of 536.22 g/mol. Its IUPAC name is 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
• PubChem CID: 135536503
• Molecular Formula: C21H20Br2N4O3
• Molecular Weight: 536.22 g/mol
• Exact Mass: 533.99
• IUPAC Name: 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
• SMILES: CCCOc1ccc(/C=N/Nc2cc(C)nc(-c3cc(Br)cc(Br)c3O)n2)c(O)c1
• InChI: InChI=1S/C21H20Br2N4O3/c1-3-6-30-15-5-4-13(18(28)10-15)11-24-27-19-7-12(2)25-21(26-19)16-8-14(22)9-17(23)20(16)29/h4-5,7-11,28-29H,3,6H2,1-2H3,(H,25,26,27)/b24-11+
• InChIKey: IVWNQLQQESAXAU-BHGWPJFGSA-N
• XLogP: 5.62
• TPSA: 99.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.22
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol?

The IUPAC name of 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol (CID 135536503) is 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol.

What is the SMILES notation for 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol?

The canonical SMILES for 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol is CCCOc1ccc(/C=N/Nc2cc(C)nc(-c3cc(Br)cc(Br)c3O)n2)c(O)c1.

What is the InChIKey of 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol?

The InChIKey is IVWNQLQQESAXAU-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H20Br2N4O3/c1-3-6-30-15-5-4-13(18(28)10-15)11-24-27-19-7-12(2)25-21(26-19)16-8-14(22)9-17(23)20(16)29/h4-5,7-11,28-29H,3,6H2,1-2H3,(H,25,26,27)/b24-11+.

What are the key properties of 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol?

2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 536.22 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 135536503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).