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

C20H17ClFN3O2S — CID 135952779

IUPACN-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClFN3O2S/c21-15-7-5-13(6-8-15)11-23-18(26)9-16-10-19(27)25-20(24-16)28-12-14-3-1-2-4-17(14)22/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27)
InChIKeyPUMHURKMKXBJJL-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.71
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 135952779) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID135952779
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClFN3O2S/c21-15-7-5-13(6-8-15)11-23-18(26)9-16-10-19(27)25-20(24-16)28-12-14-3-1-2-4-17(14)22/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27)
InChIKeyPUMHURKMKXBJJL-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 N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 135952779) is N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is PUMHURKMKXBJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c21-15-7-5-13(6-8-15)11-23-18(26)9-16-10-19(27)25-20(24-16)28-12-14-3-1-2-4-17(14)22/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]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 N-[(4-chlorophenyl)methyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 135952779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).