N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide

C37H37ClFN5O3S — CID 91309558

About N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide (PubChem CID 91309558) has the molecular formula C37H37ClFN5O3S and a molecular weight of 686.25 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide
• PubChem CID: 91309558
• Molecular Formula: C37H37ClFN5O3S
• Molecular Weight: 686.25 g/mol
• Exact Mass: 685.23
• IUPAC Name: N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide
• SMILES: COc1ccc(Cc2cn(CC(=O)N(CCN(C)C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
• InChI: InChI=1S/C37H37ClFN5O3S/c1-42(2)18-19-43(22-26-4-9-29(10-5-26)30-11-13-32(38)14-12-30)35(45)24-44-23-31(20-28-8-17-34(47-3)40-21-28)36(46)41-37(44)48-25-27-6-15-33(39)16-7-27/h4-17,21,23H,18-20,22,24-25H2,1-3H3
• InChIKey: TWIKJEBLJUNAQU-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.25
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide?

The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide (CID 91309558) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide.

What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide?

The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide is COc1ccc(Cc2cn(CC(=O)N(CCN(C)C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.

What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide?

The InChIKey is TWIKJEBLJUNAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN5O3S/c1-42(2)18-19-43(22-26-4-9-29(10-5-26)30-11-13-32(38)14-12-30)35(45)24-44-23-31(20-28-8-17-34(47-3)40-21-28)36(46)41-37(44)48-25-27-6-15-33(39)16-7-27/h4-17,21,23H,18-20,22,24-25H2,1-3H3.

What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide?

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 686.25 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 91309558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).