3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

C28H31ClN4O6 — CID 91452435

About 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 91452435) has the molecular formula C28H31ClN4O6 and a molecular weight of 555.03 g/mol. Its IUPAC name is 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 91452435
• Molecular Formula: C28H31ClN4O6
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.19
• IUPAC Name: 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1=NC(=O)N(CCCNCC(=O)C2(c3ccc(Cl)cc3)CCCC2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
• InChI: InChI=1S/C28H31ClN4O6/c1-18-24(26(35)36)25(19-6-4-7-22(16-19)33(38)39)32(27(37)31-18)15-5-14-30-17-23(34)28(12-2-3-13-28)20-8-10-21(29)11-9-20/h4,6-11,16,24-25,30H,2-3,5,12-15,17H2,1H3,(H,35,36)
• InChIKey: SFRAYUNBXAEIMZ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 91452435) is 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is CC1=NC(=O)N(CCCNCC(=O)C2(c3ccc(Cl)cc3)CCCC2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.

What is the InChIKey of 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The InChIKey is SFRAYUNBXAEIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O6/c1-18-24(26(35)36)25(19-6-4-7-22(16-19)33(38)39)32(27(37)31-18)15-5-14-30-17-23(34)28(12-2-3-13-28)20-8-10-21(29)11-9-20/h4,6-11,16,24-25,30H,2-3,5,12-15,17H2,1H3,(H,35,36).

What are the key properties of 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 555.03 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 91452435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).