3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide

C21H19ClFN3O2S — CID 135732280

About 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide

3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide (PubChem CID 135732280) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
• PubChem CID: 135732280
• Molecular Formula: C21H19ClFN3O2S
• Molecular Weight: 431.92 g/mol
• Exact Mass: 431.09
• IUPAC Name: 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
• SMILES: Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1F
• InChI: InChI=1S/C21H19ClFN3O2S/c1-13-16(8-10-19(27)25-18-9-7-15(22)11-17(18)23)20(28)26-21(24-13)29-12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,25,27)(H,24,26,28)
• InChIKey: QMKUTTSJOIXXPI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.92
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide?

The IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide (CID 135732280) is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide.

What is the SMILES notation for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide?

The canonical SMILES for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1F.

What is the InChIKey of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide?

The InChIKey is QMKUTTSJOIXXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c1-13-16(8-10-19(27)25-18-9-7-15(22)11-17(18)23)20(28)26-21(24-13)29-12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,25,27)(H,24,26,28).

What are the key properties of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide?

3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide has a molecular weight of 431.92 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide is sourced from PubChem (CID 135732280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).