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

C20H17ClFN3O2S — CID 135952715

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O2S/c21-15-3-1-2-14(8-15)12-28-20-24-17(10-19(27)25-20)9-18(26)23-11-13-4-6-16(22)7-5-13/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27)
InChIKeyZTPHQXSEDHBKTD-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.71
Rot. Bonds7

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

2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 135952715) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID135952715
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O2S/c21-15-3-1-2-14(8-15)12-28-20-24-17(10-19(27)25-20)9-18(26)23-11-13-4-6-16(22)7-5-13/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27)
InChIKeyZTPHQXSEDHBKTD-UHFFFAOYSA-N
XLogP3.71
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 135952715) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is ZTPHQXSEDHBKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c21-15-3-1-2-14(8-15)12-28-20-24-17(10-19(27)25-20)9-18(26)23-11-13-4-6-16(22)7-5-13/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 417.89 g/mol, XLogP of 3.71, 7 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 135952715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).