N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide

C38H41F3N6O3S — CID 23395771

About N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide

N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide (PubChem CID 23395771) has the molecular formula C38H41F3N6O3S and a molecular weight of 718.85 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
• PubChem CID: 23395771
• Molecular Formula: C38H41F3N6O3S
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.29
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
• SMILES: CCN(CC)CCN(Cc1ccc(-c2ccc(OC(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
• InChI: InChI=1S/C38H41F3N6O3S/c1-4-45(5-2)18-19-46(23-27-6-10-30(11-7-27)31-12-16-34(17-13-31)50-37(40)41)35(48)25-47-24-32(20-29-21-42-44(3)22-29)36(49)43-38(47)51-26-28-8-14-33(39)15-9-28/h6-17,21-22,24,37H,4-5,18-20,23,25-26H2,1-3H3
• InChIKey: XPIHBCIJIPCRFP-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 85.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide (CID 23395771) is N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(OC(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?

The InChIKey is XPIHBCIJIPCRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N6O3S/c1-4-45(5-2)18-19-46(23-27-6-10-30(11-7-27)31-12-16-34(17-13-31)50-37(40)41)35(48)25-47-24-32(20-29-21-42-44(3)22-29)36(49)43-38(47)51-26-28-8-14-33(39)15-9-28/h6-17,21-22,24,37H,4-5,18-20,23,25-26H2,1-3H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?

N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 718.85 g/mol, XLogP of 6.64, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 23395771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).