ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H25N5O8 — CID 21211737

About ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 21211737) has the molecular formula C24H25N5O8 and a molecular weight of 511.49 g/mol. Its IUPAC name is ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 21211737
• Molecular Formula: C24H25N5O8
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.17
• IUPAC Name: ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)c(OC)c1
• InChI: InChI=1S/C24H25N5O8/c1-4-36-23(31)21-14(2)26-24(32)27-22(21)16-7-10-18(19(11-16)35-3)37-13-20(30)28-25-12-15-5-8-17(9-6-15)29(33)34/h5-12,22H,4,13H2,1-3H3,(H,28,30)(H2,26,27,32)
• InChIKey: YVEFNWRHRRKTFY-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 170.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

The IUPAC name of ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 21211737) is ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)c(OC)c1.

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

The InChIKey is YVEFNWRHRRKTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O8/c1-4-36-23(31)21-14(2)26-24(32)27-22(21)16-7-10-18(19(11-16)35-3)37-13-20(30)28-25-12-15-5-8-17(9-6-15)29(33)34/h5-12,22H,4,13H2,1-3H3,(H,28,30)(H2,26,27,32).

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

ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 511.49 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-methoxy-4-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 21211737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).