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

C32H36F2N6O2S — CID 70948456

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

N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide (PubChem CID 70948456) has the molecular formula C32H36F2N6O2S and a molecular weight of 606.74 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
• PubChem CID: 70948456
• Molecular Formula: C32H36F2N6O2S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.26
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
• SMILES: CCN(CC)CCN(Cc1cnc(-c2ccc(CF)cc2)nc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
• InChI: InChI=1S/C32H36F2N6O2S/c1-4-38(5-2)14-15-39(20-26-17-35-30(36-18-26)27-10-6-24(16-33)7-11-27)29(41)21-40-19-23(3)31(42)37-32(40)43-22-25-8-12-28(34)13-9-25/h6-13,17-19H,4-5,14-16,20-22H2,1-3H3
• InChIKey: FAOVZRCWQVUHIN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide (CID 70948456) is N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide is CCN(CC)CCN(Cc1cnc(-c2ccc(CF)cc2)nc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1.

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

The InChIKey is FAOVZRCWQVUHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O2S/c1-4-38(5-2)14-15-39(20-26-17-35-30(36-18-26)27-10-6-24(16-33)7-11-27)29(41)21-40-19-23(3)31(42)37-32(40)43-22-25-8-12-28(34)13-9-25/h6-13,17-19H,4-5,14-16,20-22H2,1-3H3.

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

N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 606.74 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 70948456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).