2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C25H28BrN3O5 — CID 42661046

About 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661046) has the molecular formula C25H28BrN3O5 and a molecular weight of 530.42 g/mol. Its IUPAC name is 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661046
• Molecular Formula: C25H28BrN3O5
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.12
• IUPAC Name: 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)C(C(=O)OCCOC)=C1C
• InChI: InChI=1S/C25H28BrN3O5/c1-4-13-29-16(2)21(24(31)34-15-14-33-3)22(28-25(29)32)17-7-11-20(12-8-17)27-23(30)18-5-9-19(26)10-6-18/h5-12,22H,4,13-15H2,1-3H3,(H,27,30)(H,28,32)
• InChIKey: OVGRUMSUDXWAEQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661046) is 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)C(C(=O)OCCOC)=C1C.

What is the InChIKey of 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is OVGRUMSUDXWAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O5/c1-4-13-29-16(2)21(24(31)34-15-14-33-3)22(28-25(29)32)17-7-11-20(12-8-17)27-23(30)18-5-9-19(26)10-6-18/h5-12,22H,4,13-15H2,1-3H3,(H,27,30)(H,28,32).

What are the key properties of 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 530.42 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).