ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H24IN5O9 — CID 137139178

About ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137139178) has the molecular formula C24H24IN5O9 and a molecular weight of 653.39 g/mol. Its IUPAC name is ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137139178
• Molecular Formula: C24H24IN5O9
• Molecular Weight: 653.39 g/mol
• Exact Mass: 653.06
• IUPAC Name: ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C\c2cc(I)c(O)c([N+](=O)[O-])c2)c(OC)c1
• InChI: InChI=1S/C24H24IN5O9/c1-4-38-23(33)20-12(2)27-24(34)28-21(20)14-5-6-17(18(9-14)37-3)39-11-19(31)29-26-10-13-7-15(25)22(32)16(8-13)30(35)36/h5-10,21,32H,4,11H2,1-3H3,(H,29,31)(H2,27,28,34)/b26-10-/t21-/m1/s1
• InChIKey: SOQSSLFVSFRPLD-RNBGMOGSSA-N
• XLogP: 2.63
• TPSA: 190.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.39
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137139178) is ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C\c2cc(I)c(O)c([N+](=O)[O-])c2)c(OC)c1.

What is the InChIKey of ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SOQSSLFVSFRPLD-RNBGMOGSSA-N. The full InChI is InChI=1S/C24H24IN5O9/c1-4-38-23(33)20-12(2)27-24(34)28-21(20)14-5-6-17(18(9-14)37-3)39-11-19(31)29-26-10-13-7-15(25)22(32)16(8-13)30(35)36/h5-10,21,32H,4,11H2,1-3H3,(H,29,31)(H2,27,28,34)/b26-10-/t21-/m1/s1.

What are the key properties of ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 653.39 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[4-[2-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137139178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).