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

C25H29BrN4O8 — CID 137079712

About methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3-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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137079712) has the molecular formula C25H29BrN4O8 and a molecular weight of 593.43 g/mol. Its IUPAC name is methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3-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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137079712
• Molecular Formula: C25H29BrN4O8
• Molecular Weight: 593.43 g/mol
• Exact Mass: 592.12
• IUPAC Name: methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3-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(Br)cc(OC)c1O
• InChI: InChI=1S/C25H29BrN4O8/c1-5-37-18-9-14(22-21(24(33)36-4)13(2)28-25(34)29-22)6-7-17(18)38-12-20(31)30-27-11-15-8-16(26)10-19(35-3)23(15)32/h6-11,20,22,30-32H,5,12H2,1-4H3,(H2,28,29,34)/b27-11-/t20-,22+/m0/s1
• InChIKey: SKVODJIPBBHPCK-FZDRLKPYSA-N
• XLogP: 2.68
• TPSA: 159.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.43
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-[(5-bromo-2-hydroxy-3-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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137079712) is methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3-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-[(5-bromo-2-hydroxy-3-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-[(5-bromo-2-hydroxy-3-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(Br)cc(OC)c1O.

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

The InChIKey is SKVODJIPBBHPCK-FZDRLKPYSA-N. The full InChI is InChI=1S/C25H29BrN4O8/c1-5-37-18-9-14(22-21(24(33)36-4)13(2)28-25(34)29-22)6-7-17(18)38-12-20(31)30-27-11-15-8-16(26)10-19(35-3)23(15)32/h6-11,20,22,30-32H,5,12H2,1-4H3,(H2,28,29,34)/b27-11-/t20-,22+/m0/s1.

What are the key properties of methyl (4R)-4-[4-[(2S)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3-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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 593.43 g/mol, XLogP of 2.68, 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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137079712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).