methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C34H37N5O6 — CID 10579632

About methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10579632) has the molecular formula C34H37N5O6 and a molecular weight of 611.70 g/mol. Its IUPAC name is methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10579632
• Molecular Formula: C34H37N5O6
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.27
• IUPAC Name: methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H37N5O6/c1-24-29(31(40)45-2)30(25-14-16-28(17-15-25)39(43)44)38(33(42)36-24)32(41)35-20-9-21-37-22-18-34(19-23-37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-17,30H,9,18-23H2,1-2H3,(H,35,41)(H,36,42)
• InChIKey: ZSBUPDFCHJYDDP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 134.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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 methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10579632) is methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is ZSBUPDFCHJYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O6/c1-24-29(31(40)45-2)30(25-14-16-28(17-15-25)39(43)44)38(33(42)36-24)32(41)35-20-9-21-37-22-18-34(19-23-37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-17,30H,9,18-23H2,1-2H3,(H,35,41)(H,36,42).

What are the key properties of methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10579632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).