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

C20H18Br2N4O3 — CID 135536505

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

2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol (PubChem CID 135536505) has the molecular formula C20H18Br2N4O3 and a molecular weight of 522.20 g/mol. Its IUPAC name is 2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
• PubChem CID: 135536505
• Molecular Formula: C20H18Br2N4O3
• Molecular Weight: 522.20 g/mol
• Exact Mass: 519.97
• IUPAC Name: 2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
• SMILES: CCOc1ccc(/C=N/Nc2cc(C)nc(-c3cc(Br)cc(Br)c3O)n2)c(O)c1
• InChI: InChI=1S/C20H18Br2N4O3/c1-3-29-14-5-4-12(17(27)9-14)10-23-26-18-6-11(2)24-20(25-18)15-7-13(21)8-16(22)19(15)28/h4-10,27-28H,3H2,1-2H3,(H,24,25,26)/b23-10+
• InChIKey: UNVHUQKDTYPTPX-AUEPDCJTSA-N
• XLogP: 5.23
• TPSA: 99.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.20
LogP ≤ 5	5.23
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-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol?

The IUPAC name of 2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol (CID 135536505) is 2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol.

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

The canonical SMILES for 2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol is CCOc1ccc(/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-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol?

The InChIKey is UNVHUQKDTYPTPX-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18Br2N4O3/c1-3-29-14-5-4-12(17(27)9-14)10-23-26-18-6-11(2)24-20(25-18)15-7-13(21)8-16(22)19(15)28/h4-10,27-28H,3H2,1-2H3,(H,24,25,26)/b23-10+.

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

2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 522.20 g/mol, XLogP of 5.23, 6 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-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 135536505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).