propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

C27H38N4O6 — CID 91050821

About propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91050821) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 91050821
• Molecular Formula: C27H38N4O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CC1=NC(=O)N(CCCN(C)C(=O)CCC2CCCC2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C
• InChI: InChI=1S/C27H38N4O6/c1-18(2)37-26(33)24-19(3)28-27(34)30(25(24)21-11-7-12-22(17-21)31(35)36)16-8-15-29(4)23(32)14-13-20-9-5-6-10-20/h7,11-12,17-18,20,24-25H,5-6,8-10,13-16H2,1-4H3
• InChIKey: KPKVAXSQPZMYQF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 122.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 91050821) is propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CC1=NC(=O)N(CCCN(C)C(=O)CCC2CCCC2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The InChIKey is KPKVAXSQPZMYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-18(2)37-26(33)24-19(3)28-27(34)30(25(24)21-11-7-12-22(17-21)31(35)36)16-8-15-29(4)23(32)14-13-20-9-5-6-10-20/h7,11-12,17-18,20,24-25H,5-6,8-10,13-16H2,1-4H3.

What are the key properties of propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91050821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).