ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H29ClFN3O4 — CID 6490307

About ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6490307) has the molecular formula C27H29ClFN3O4 and a molecular weight of 514.00 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 6490307
• Molecular Formula: C27H29ClFN3O4
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.18
• IUPAC Name: ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)NC(=O)NC1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H29ClFN3O4/c1-2-36-25(33)23-22(30-26(34)31-24(23)16-3-7-18(28)8-4-16)15-32-20-11-12-21(32)14-27(35,13-20)17-5-9-19(29)10-6-17/h3-10,20-21,24,35H,2,11-15H2,1H3,(H2,30,31,34)
• InChIKey: XCMGVMZZXNHNBO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6490307) is ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)NC(=O)NC1c1ccc(Cl)cc1.

What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XCMGVMZZXNHNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4/c1-2-36-25(33)23-22(30-26(34)31-24(23)16-3-7-18(28)8-4-16)15-32-20-11-12-21(32)14-27(35,13-20)17-5-9-19(29)10-6-17/h3-10,20-21,24,35H,2,11-15H2,1H3,(H2,30,31,34).

What are the key properties of ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 514.00 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-chlorophenyl)-6-[[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6490307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).