methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H28Br2N4O8 — CID 137139436

About methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137139436) has the molecular formula C25H28Br2N4O8 and a molecular weight of 672.33 g/mol. Its IUPAC name is methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137139436
• Molecular Formula: C25H28Br2N4O8
• Molecular Weight: 672.33 g/mol
• Exact Mass: 670.03
• IUPAC Name: methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(OC)c(O)c(Br)c1Br
• InChI: InChI=1S/C25H28Br2N4O8/c1-5-38-16-8-13(22-19(24(34)37-4)12(2)29-25(35)30-22)6-7-15(16)39-11-18(32)31-28-10-14-9-17(36-3)23(33)21(27)20(14)26/h6-10,18,22,31-33H,5,11H2,1-4H3,(H2,29,30,35)/b28-10-/t18-,22+/m0/s1
• InChIKey: OCZZAZHFPRZITC-URNAFATRSA-N
• XLogP: 3.45
• TPSA: 159.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.33
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137139436) is methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(OC)c(O)c(Br)c1Br.

What is the InChIKey of methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is OCZZAZHFPRZITC-URNAFATRSA-N. The full InChI is InChI=1S/C25H28Br2N4O8/c1-5-38-16-8-13(22-19(24(34)37-4)12(2)29-25(35)30-22)6-7-15(16)39-11-18(32)31-28-10-14-9-17(36-3)23(33)21(27)20(14)26/h6-10,18,22,31-33H,5,11H2,1-4H3,(H2,29,30,35)/b28-10-/t18-,22+/m0/s1.

What are the key properties of methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 672.33 g/mol, XLogP of 3.45, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137139436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).