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

C24H28N4O7 — CID 137079722

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

methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137079722) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137079722
• Molecular Formula: C24H28N4O7
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.20
• IUPAC Name: methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)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\c1ccccc1O
• InChI: InChI=1S/C24H28N4O7/c1-4-34-19-11-15(22-21(23(31)33-3)14(2)26-24(32)27-22)9-10-18(19)35-13-20(30)28-25-12-16-7-5-6-8-17(16)29/h5-12,20,22,28-30H,4,13H2,1-3H3,(H2,26,27,32)/b25-12-/t20-,22-/m0/s1
• InChIKey: SZHZSYMBUKCQCK-RAWPNPRJSA-N
• XLogP: 1.91
• TPSA: 150.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137079722) is methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)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\c1ccccc1O.

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

The InChIKey is SZHZSYMBUKCQCK-RAWPNPRJSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-4-34-19-11-15(22-21(23(31)33-3)14(2)26-24(32)27-22)9-10-18(19)35-13-20(30)28-25-12-16-7-5-6-8-17(16)29/h5-12,20,22,28-30H,4,13H2,1-3H3,(H2,26,27,32)/b25-12-/t20-,22-/m0/s1.

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

methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 1.91, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137079722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).