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

C30H30N4O6 — CID 91133565

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

3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 91133565) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 91133565
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1=NC(=O)N(CCCN(C)C(=O)C(c2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
• InChI: InChI=1S/C30H30N4O6/c1-20-25(29(36)37)27(23-15-9-16-24(19-23)34(39)40)33(30(38)31-20)18-10-17-32(2)28(35)26(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-9,11-16,19,25-27H,10,17-18H2,1-2H3,(H,36,37)
• InChIKey: LHXIYMFBZJFWMX-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 133.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.91
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 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 91133565) is 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

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

The canonical SMILES for 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is CC1=NC(=O)N(CCCN(C)C(=O)C(c2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.

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

The InChIKey is LHXIYMFBZJFWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-20-25(29(36)37)27(23-15-9-16-24(19-23)34(39)40)33(30(38)31-20)18-10-17-32(2)28(35)26(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-9,11-16,19,25-27H,10,17-18H2,1-2H3,(H,36,37).

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

3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 91133565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).