ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H34N4O8 — CID 21211743

About ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 21211743) has the molecular formula C28H34N4O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 21211743
• Molecular Formula: C28H34N4O8
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.24
• IUPAC Name: ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)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)NC1c1ccc(OCC(=O)N/N=C/c2ccc(OCC)c(OCC)c2)c(OC)c1
• InChI: InChI=1S/C28H34N4O8/c1-6-37-21-11-9-18(13-23(21)38-7-2)15-29-32-24(33)16-40-20-12-10-19(14-22(20)36-5)26-25(27(34)39-8-3)17(4)30-28(35)31-26/h9-15,26H,6-8,16H2,1-5H3,(H,32,33)(H2,30,31,35)/b29-15+
• InChIKey: TWRIEIPZVOTLHW-WKULSOCRSA-N
• XLogP: 3.21
• TPSA: 145.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 21211743) is ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)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)NC1c1ccc(OCC(=O)N/N=C/c2ccc(OCC)c(OCC)c2)c(OC)c1.

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

The InChIKey is TWRIEIPZVOTLHW-WKULSOCRSA-N. The full InChI is InChI=1S/C28H34N4O8/c1-6-37-21-11-9-18(13-23(21)38-7-2)15-29-32-24(33)16-40-20-12-10-19(14-22(20)36-5)26-25(27(34)39-8-3)17(4)30-28(35)31-26/h9-15,26H,6-8,16H2,1-5H3,(H,32,33)(H2,30,31,35)/b29-15+.

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

ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 3.21, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 21211743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).