6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

C26H28N4O6 — CID 90751980

About 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 90751980) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 90751980
• Molecular Formula: C26H28N4O6
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.20
• IUPAC Name: 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1=NC(=O)N(CCCN(C)C(=O)C2CC2c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
• InChI: InChI=1S/C26H28N4O6/c1-16-22(25(32)33)23(18-10-6-11-19(14-18)30(35)36)29(26(34)27-16)13-7-12-28(2)24(31)21-15-20(21)17-8-4-3-5-9-17/h3-6,8-11,14,20-23H,7,12-13,15H2,1-2H3,(H,32,33)
• InChIKey: ZISCDSVHUSSSEG-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 133.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 90751980) is 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is CC1=NC(=O)N(CCCN(C)C(=O)C2CC2c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.

What is the InChIKey of 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The InChIKey is ZISCDSVHUSSSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-16-22(25(32)33)23(18-10-6-11-19(14-18)30(35)36)29(26(34)27-16)13-7-12-28(2)24(31)21-15-20(21)17-8-4-3-5-9-17/h3-6,8-11,14,20-23H,7,12-13,15H2,1-2H3,(H,32,33).

What are the key properties of 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 492.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 90751980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).