2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde

C37H38ClFN6O3S — CID 87973892

About 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde

2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde (PubChem CID 87973892) has the molecular formula C37H38ClFN6O3S and a molecular weight of 701.27 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde
• PubChem CID: 87973892
• Molecular Formula: C37H38ClFN6O3S
• Molecular Weight: 701.27 g/mol
• Exact Mass: 700.24
• IUPAC Name: 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde
• SMILES: Cn1cc(Cc2cn(C(C=O)N(CCN3CCOCC3)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
• InChI: InChI=1S/C37H38ClFN6O3S/c1-42-22-29(21-40-42)20-32-24-45(37(41-36(32)47)49-26-28-4-12-34(39)13-5-28)35(25-46)44(15-14-43-16-18-48-19-17-43)23-27-2-6-30(7-3-27)31-8-10-33(38)11-9-31/h2-13,21-22,24-25,35H,14-20,23,26H2,1H3
• InChIKey: AOZOBYUYEDSGCJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 85.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.27
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde?

The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde (CID 87973892) is 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde?

The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde is Cn1cc(Cc2cn(C(C=O)N(CCN3CCOCC3)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde?

The InChIKey is AOZOBYUYEDSGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN6O3S/c1-42-22-29(21-40-42)20-32-24-45(37(41-36(32)47)49-26-28-4-12-34(39)13-5-28)35(25-46)44(15-14-43-16-18-48-19-17-43)23-27-2-6-30(7-3-27)31-8-10-33(38)11-9-31/h2-13,21-22,24-25,35H,14-20,23,26H2,1H3.

What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde?

2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde has a molecular weight of 701.27 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)phenyl]methyl-(2-morpholin-4-ylethyl)amino]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetaldehyde is sourced from PubChem (CID 87973892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).