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

C24H26N6O11 — CID 137065521

About methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)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-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137065521) has the molecular formula C24H26N6O11 and a molecular weight of 574.50 g/mol. Its IUPAC name is methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)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-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137065521
• Molecular Formula: C24H26N6O11
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.17
• IUPAC Name: methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)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\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C24H26N6O11/c1-4-40-18-8-13(21-20(23(33)39-3)12(2)26-24(34)27-21)5-6-17(18)41-11-19(31)28-25-10-14-7-15(29(35)36)9-16(22(14)32)30(37)38/h5-10,19,21,28,31-32H,4,11H2,1-3H3,(H2,26,27,34)/b25-10-/t19-,21+/m0/s1
• InChIKey: ANZCRSFZFGWYBL-SGOVLUMTSA-N
• XLogP: 1.73
• TPSA: 237.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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': 'nitro_group', '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-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)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-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137065521) is methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)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-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)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-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)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\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.

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

The InChIKey is ANZCRSFZFGWYBL-SGOVLUMTSA-N. The full InChI is InChI=1S/C24H26N6O11/c1-4-40-18-8-13(21-20(23(33)39-3)12(2)26-24(34)27-21)5-6-17(18)41-11-19(31)28-25-10-14-7-15(29(35)36)9-16(22(14)32)30(37)38/h5-10,19,21,28,31-32H,4,11H2,1-3H3,(H2,26,27,34)/b25-10-/t19-,21+/m0/s1.

What are the key properties of methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)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-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 574.50 g/mol, XLogP of 1.73, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[3-ethoxy-4-[(2S)-2-hydroxy-2-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137065521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).