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

C26H29FN4O6 — CID 91101321

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

propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91101321) has the molecular formula C26H29FN4O6 and a molecular weight of 512.54 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 91101321
• Molecular Formula: C26H29FN4O6
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CC1=NC(=O)N(CCCNCC(=O)c2cccc(F)c2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C
• InChI: InChI=1S/C26H29FN4O6/c1-16(2)37-25(33)23-17(3)29-26(34)30(24(23)19-8-5-10-21(14-19)31(35)36)12-6-11-28-15-22(32)18-7-4-9-20(27)13-18/h4-5,7-10,13-14,16,23-24,28H,6,11-12,15H2,1-3H3
• InChIKey: KEFNJOGTXYTYGX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 91101321) is propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]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-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

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

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

The InChIKey is KEFNJOGTXYTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6/c1-16(2)37-25(33)23-17(3)29-26(34)30(24(23)19-8-5-10-21(14-19)31(35)36)12-6-11-28-15-22(32)18-7-4-9-20(27)13-18/h4-5,7-10,13-14,16,23-24,28H,6,11-12,15H2,1-3H3.

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

propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91101321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).