N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide

C36H40ClFN4O2S — CID 10122289

About N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide (PubChem CID 10122289) has the molecular formula C36H40ClFN4O2S and a molecular weight of 647.26 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide
• PubChem CID: 10122289
• Molecular Formula: C36H40ClFN4O2S
• Molecular Weight: 647.26 g/mol
• Exact Mass: 646.25
• IUPAC Name: N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide
• SMILES: CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2
• InChI: InChI=1S/C36H40ClFN4O2S/c1-3-40(4-2)21-22-41(23-26-9-13-28(14-10-26)29-15-17-30(37)18-16-29)34(43)24-42-33-8-6-5-7-32(33)35(44)39-36(42)45-25-27-11-19-31(38)20-12-27/h9-20H,3-8,21-25H2,1-2H3
• InChIKey: RVLMCLGUQRGIEP-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.26
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide?

The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide (CID 10122289) is N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide.

What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide?

The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2.

What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide?

The InChIKey is RVLMCLGUQRGIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClFN4O2S/c1-3-40(4-2)21-22-41(23-26-9-13-28(14-10-26)29-15-17-30(37)18-16-29)34(43)24-42-33-8-6-5-7-32(33)35(44)39-36(42)45-25-27-11-19-31(38)20-12-27/h9-20H,3-8,21-25H2,1-2H3.

What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide?

N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide has a molecular weight of 647.26 g/mol, XLogP of 7.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]acetamide is sourced from PubChem (CID 10122289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).