ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C22H21IN4O7 — CID 5065688

About ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 5065688) has the molecular formula C22H21IN4O7 and a molecular weight of 580.34 g/mol. Its IUPAC name is ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
• PubChem CID: 5065688
• Molecular Formula: C22H21IN4O7
• Molecular Weight: 580.34 g/mol
• Exact Mass: 580.05
• IUPAC Name: ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(OCC(=O)NN=Cc3ccc(I)o3)c(OC)c2)nc(=O)[nH]c1C
• InChI: InChI=1S/C22H21IN4O7/c1-4-32-21(29)19-12(2)25-22(30)26-20(19)13-5-7-15(16(9-13)31-3)33-11-18(28)27-24-10-14-6-8-17(23)34-14/h5-10H,4,11H2,1-3H3,(H,27,28)(H,25,26,30)
• InChIKey: MHRVRHSHSLWTSB-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 145.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.34
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 5065688) is ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(OCC(=O)NN=Cc3ccc(I)o3)c(OC)c2)nc(=O)[nH]c1C.

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

The InChIKey is MHRVRHSHSLWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN4O7/c1-4-32-21(29)19-12(2)25-22(30)26-20(19)13-5-7-15(16(9-13)31-3)33-11-18(28)27-24-10-14-6-8-17(23)34-14/h5-10H,4,11H2,1-3H3,(H,27,28)(H,25,26,30).

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

ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 580.34 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5065688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).