(4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C28H27N3O6 — CID 71552637

About (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

(4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 71552637) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 71552637
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C)N(CCc3ccc([N+](=O)[O-])cc3)C(=O)NC2c2ccccc2)cc1
• InChI: InChI=1S/C28H27N3O6/c1-19-25(27(32)37-18-21-10-14-24(36-2)15-11-21)26(22-6-4-3-5-7-22)29-28(33)30(19)17-16-20-8-12-23(13-9-20)31(34)35/h3-15,26H,16-18H2,1-2H3,(H,29,33)
• InChIKey: RLAGGTFGXBSNSA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 71552637) is (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COc1ccc(COC(=O)C2=C(C)N(CCc3ccc([N+](=O)[O-])cc3)C(=O)NC2c2ccccc2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is RLAGGTFGXBSNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-19-25(27(32)37-18-21-10-14-24(36-2)15-11-21)26(22-6-4-3-5-7-22)29-28(33)30(19)17-16-20-8-12-23(13-9-20)31(34)35/h3-15,26H,16-18H2,1-2H3,(H,29,33).

What are the key properties of (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

(4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 501.54 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 71552637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).