4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid

C18H18Br3N3O7 — CID 5461670

About 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid

4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 5461670) has the molecular formula C18H18Br3N3O7 and a molecular weight of 628.07 g/mol. Its IUPAC name is 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
• PubChem CID: 5461670
• Molecular Formula: C18H18Br3N3O7
• Molecular Weight: 628.07 g/mol
• Exact Mass: 624.87
• IUPAC Name: 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
• SMILES: CC1=C(C(=O)OCC(Br)(Br)Br)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1CCCC(=O)O
• InChI: InChI=1S/C18H18Br3N3O7/c1-10-14(16(27)31-9-18(19,20)21)15(11-4-2-5-12(8-11)24(29)30)22-17(28)23(10)7-3-6-13(25)26/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,22,28)(H,25,26)
• InChIKey: MNFRVPPMNJKMNY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.07
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid?

The IUPAC name of 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 5461670) is 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid?

The canonical SMILES for 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid is CC1=C(C(=O)OCC(Br)(Br)Br)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1CCCC(=O)O.

What is the InChIKey of 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid?

The InChIKey is MNFRVPPMNJKMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br3N3O7/c1-10-14(16(27)31-9-18(19,20)21)15(11-4-2-5-12(8-11)24(29)30)22-17(28)23(10)7-3-6-13(25)26/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,22,28)(H,25,26).

What are the key properties of 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid?

4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid has a molecular weight of 628.07 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 5461670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).