ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C29H34N4O8 — CID 137079737

About ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137079737) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137079737
• Molecular Formula: C29H34N4O8
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.24
• IUPAC Name: ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: C=CCc1cc(/C=N\NC(=O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OCC)cc2OC)cc(OCC)c1O
• InChI: InChI=1S/C29H34N4O8/c1-6-9-20-12-18(13-23(27(20)35)39-7-2)15-30-33-24(34)16-41-21-11-10-19(14-22(21)38-5)26-25(28(36)40-8-3)17(4)31-29(37)32-26/h6,10-15,26,35H,1,7-9,16H2,2-5H3,(H,33,34)(H2,31,32,37)/b30-15-/t26-/m0/s1
• InChIKey: VLZGIOCRRYLFJR-GRXZTXSZSA-N
• XLogP: 3.25
• TPSA: 156.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137079737) is ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCc1cc(/C=N\NC(=O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OCC)cc2OC)cc(OCC)c1O.

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

The InChIKey is VLZGIOCRRYLFJR-GRXZTXSZSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-6-9-20-12-18(13-23(27(20)35)39-7-2)15-30-33-24(34)16-41-21-11-10-19(14-22(21)38-5)26-25(28(36)40-8-3)17(4)31-29(37)32-26/h6,10-15,26,35H,1,7-9,16H2,2-5H3,(H,33,34)(H2,31,32,37)/b30-15-/t26-/m0/s1.

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

ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 566.61 g/mol, XLogP of 3.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[4-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137079737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).