methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C30H34F2N4O5 — CID 20662648

About methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20662648) has the molecular formula C30H34F2N4O5 and a molecular weight of 568.62 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 20662648
• Molecular Formula: C30H34F2N4O5
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.25
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2C3CCC2CC(O)(c2ccccc2)C3)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H34F2N4O5/c1-18-25(27(37)41-2)26(19-9-12-23(31)24(32)15-19)36(29(39)34-18)28(38)33-13-6-14-35-21-10-11-22(35)17-30(40,16-21)20-7-4-3-5-8-20/h3-5,7-9,12,15,21-22,26,40H,6,10-11,13-14,16-17H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: OAPDYAHSVXDHDJ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 20662648) is methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2C3CCC2CC(O)(c2ccccc2)C3)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is OAPDYAHSVXDHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O5/c1-18-25(27(37)41-2)26(19-9-12-23(31)24(32)15-19)36(29(39)34-18)28(38)33-13-6-14-35-21-10-11-22(35)17-30(40,16-21)20-7-4-3-5-8-20/h3-5,7-9,12,15,21-22,26,40H,6,10-11,13-14,16-17H2,1-2H3,(H,33,38)(H,34,39).

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 568.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20662648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).