methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C30H34F2N4O6 — CID 10769621

About methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10769621) has the molecular formula C30H34F2N4O6 and a molecular weight of 584.62 g/mol. Its IUPAC name is methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10769621
• Molecular Formula: C30H34F2N4O6
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.24
• IUPAC Name: methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC(C)=O)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H34F2N4O6/c1-19-25(27(38)41-3)26(21-10-11-23(31)24(32)18-21)36(29(40)34-19)28(39)33-14-7-15-35-16-12-30(13-17-35,42-20(2)37)22-8-5-4-6-9-22/h4-6,8-11,18,26H,7,12-17H2,1-3H3,(H,33,39)(H,34,40)
• InChIKey: YARZXKRRRMSSKW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10769621) is methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC(C)=O)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

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

The InChIKey is YARZXKRRRMSSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O6/c1-19-25(27(38)41-3)26(21-10-11-23(31)24(32)18-21)36(29(40)34-19)28(39)33-14-7-15-35-16-12-30(13-17-35,42-20(2)37)22-8-5-4-6-9-22/h4-6,8-11,18,26H,7,12-17H2,1-3H3,(H,33,39)(H,34,40).

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

methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 584.62 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10769621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).