methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H30N4O8 — CID 137065557

About methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137065557) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137065557
• Molecular Formula: C25H30N4O8
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.21
• IUPAC Name: methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-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/c1cccc(OC)c1O
• InChI: InChI=1S/C25H30N4O8/c1-5-36-19-11-15(22-21(24(32)35-4)14(2)27-25(33)28-22)9-10-17(19)37-13-20(30)29-26-12-16-7-6-8-18(34-3)23(16)31/h6-12,20,22,29-31H,5,13H2,1-4H3,(H2,27,28,33)/b26-12+/t20-,22+/m0/s1
• InChIKey: BIBMIJRPBLCWFQ-GKIICUKPSA-N
• XLogP: 1.92
• TPSA: 159.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	1.92
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-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137065557) is methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-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/c1cccc(OC)c1O.

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

The InChIKey is BIBMIJRPBLCWFQ-GKIICUKPSA-N. The full InChI is InChI=1S/C25H30N4O8/c1-5-36-19-11-15(22-21(24(32)35-4)14(2)27-25(33)28-22)9-10-17(19)37-13-20(30)29-26-12-16-7-6-8-18(34-3)23(16)31/h6-12,20,22,29-31H,5,13H2,1-4H3,(H2,27,28,33)/b26-12+/t20-,22+/m0/s1.

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

methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 1.92, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137065557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).