2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C21H19ClFN3O2S — CID 135952732

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCCc1ccc(F)cc1
InChIInChI=1S/C21H19ClFN3O2S/c22-16-3-1-2-15(10-16)13-29-21-25-18(12-20(28)26-21)11-19(27)24-9-8-14-4-6-17(23)7-5-14/h1-7,10,12H,8-9,11,13H2,(H,24,27)(H,25,26,28)
InChIKeyWDTSYOIJYUIKGN-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.76
Rot. Bonds8

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 135952732) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID135952732
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCCc1ccc(F)cc1
InChIInChI=1S/C21H19ClFN3O2S/c22-16-3-1-2-15(10-16)13-29-21-25-18(12-20(28)26-21)11-19(27)24-9-8-14-4-6-17(23)7-5-14/h1-7,10,12H,8-9,11,13H2,(H,24,27)(H,25,26,28)
InChIKeyWDTSYOIJYUIKGN-UHFFFAOYSA-N
XLogP3.76
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 135952732) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is WDTSYOIJYUIKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c22-16-3-1-2-15(10-16)13-29-21-25-18(12-20(28)26-21)11-19(27)24-9-8-14-4-6-17(23)7-5-14/h1-7,10,12H,8-9,11,13H2,(H,24,27)(H,25,26,28).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 431.92 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 135952732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).