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

C20H18FN3O3S — CID 135885966

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H18FN3O3S/c1-27-17-4-2-3-15(9-17)22-18(25)10-16-11-19(26)24-20(23-16)28-12-13-5-7-14(21)8-6-13/h2-9,11H,10,12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyUTYJLZRNRUEALD-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.39
Rot. Bonds7

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 135885966) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID135885966
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H18FN3O3S/c1-27-17-4-2-3-15(9-17)22-18(25)10-16-11-19(26)24-20(23-16)28-12-13-5-7-14(21)8-6-13/h2-9,11H,10,12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyUTYJLZRNRUEALD-UHFFFAOYSA-N
XLogP3.39
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide (CID 135885966) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)c1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is UTYJLZRNRUEALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-27-17-4-2-3-15(9-17)22-18(25)10-16-11-19(26)24-20(23-16)28-12-13-5-7-14(21)8-6-13/h2-9,11H,10,12H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 399.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 135885966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).